2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene

C77H89Cl3F17N2O2+ — CID 158447512

IUPAC2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
SMILESCC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc(Cl)cc1C(F)(F)F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C11H10F6.2C10H10ClF3.C10H10F4.C10H14O.C9H10ClF.C9H13N.C8H12NO/c1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-4-3-7(11)5-9(8)10;1-7(2)9-5-4-8(3)10-6-9;1-7(2)8-4-3-5-9(10)6-8/h3-6H,1-2H3;3*3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;3-7,10H,1-2H3/q;;;;;;;+1
InChIKeyVWFRMHLNNWPWIQ-UHFFFAOYSA-N
MW1503.90 g/mol
LogP28.05
Rot. Bonds9

About 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene

2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene (PubChem CID 158447512) has the molecular formula C77H89Cl3F17N2O2+ and a molecular weight of 1503.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
PubChem CID158447512
Molecular FormulaC77H89Cl3F17N2O2+
Molecular Weight1503.90 g/mol
Exact Mass1501.57
IUPAC Name2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
SMILESCC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc(Cl)cc1C(F)(F)F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C11H10F6.2C10H10ClF3.C10H10F4.C10H14O.C9H10ClF.C9H13N.C8H12NO/c1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-4-3-7(11)5-9(8)10;1-7(2)9-5-4-8(3)10-6-9;1-7(2)8-4-3-5-9(10)6-8/h3-6H,1-2H3;3*3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;3-7,10H,1-2H3/q;;;;;;;+1
InChIKeyVWFRMHLNNWPWIQ-UHFFFAOYSA-N
XLogP28.05
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001503.90
LogP ≤ 528.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene with MolForge

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Related Compounds

2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
2-[4-[4-[(4-Chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383331
2-[4-[4-[[4-(4-Chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383459
2-[4-[4-[[4-(4-Chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383549
2-[4-[[4-[4-(4-Chloro-3,5-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyridine
CID 58383675
2-[3-Chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-5-(4-methoxyphenyl)pyridine
CID 59257133
2-Chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine
CID 88528371
2-Chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine
CID 88528373
2-[4-Chloro-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyridine
CID 91502824
3-[4-[2-(2,6-Dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)
CID 123427726
[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate
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[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate
CID 136622767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene (CID 158447512) is 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene is CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc(Cl)cc1C(F)(F)F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.
What is the InChIKey of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene?
The InChIKey is VWFRMHLNNWPWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6.2C10H10ClF3.C10H10F4.C10H14O.C9H10ClF.C9H13N.C8H12NO/c1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-4-3-7(11)5-9(8)10;1-7(2)9-5-4-8(3)10-6-9;1-7(2)8-4-3-5-9(10)6-8/h3-6H,1-2H3;3*3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;3-7,10H,1-2H3/q;;;;;;;+1.
What are the key properties of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene?
2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene has a molecular weight of 1503.90 g/mol, XLogP of 28.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 158447512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).