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

C78H99Cl2F8N2O4+ — CID 158988426

IUPAC4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)nc1.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1.Cc1cc(C(F)(F)F)ccc1C(C)C.Cc1cc(Cl)ccc1C(C)C.Cc1cc(F)ccc1C(C)C.Cc1cc(F)ccc1C(C)C
InChIInChI=1S/C11H13F3.C10H10ClF3.C10H13Cl.2C10H13F.C10H14O.C9H11NO2.C8H12NO/c1-7(2)10-5-4-9(6-8(10)3)11(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;3*1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)7-3-4-8(9(11)12)10-5-7;1-7(2)8-4-3-5-9(10)6-8/h4-7H,1-3H3;3-6H,1-2H3;3*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3,(H,11,12);3-7,10H,1-2H3/q;;;;;;;+1
InChIKeyQZKMPAVWDZYLMU-UHFFFAOYSA-N
MW1351.55 g/mol
LogP24.96
Rot. Bonds10

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

4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid (PubChem CID 158988426) has the molecular formula C78H99Cl2F8N2O4+ and a molecular weight of 1351.55 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid
PubChem CID158988426
Molecular FormulaC78H99Cl2F8N2O4+
Molecular Weight1351.55 g/mol
Exact Mass1349.68
IUPAC Name4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)nc1.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1.Cc1cc(C(F)(F)F)ccc1C(C)C.Cc1cc(Cl)ccc1C(C)C.Cc1cc(F)ccc1C(C)C.Cc1cc(F)ccc1C(C)C
InChIInChI=1S/C11H13F3.C10H10ClF3.C10H13Cl.2C10H13F.C10H14O.C9H11NO2.C8H12NO/c1-7(2)10-5-4-9(6-8(10)3)11(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;3*1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)7-3-4-8(9(11)12)10-5-7;1-7(2)8-4-3-5-9(10)6-8/h4-7H,1-3H3;3-6H,1-2H3;3*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3,(H,11,12);3-7,10H,1-2H3/q;;;;;;;+1
InChIKeyQZKMPAVWDZYLMU-UHFFFAOYSA-N
XLogP24.96
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.55
LogP ≤ 524.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

5-[3-Chloro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046872
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048355
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxylic acid
CID 16048469
5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid
CID 57703697
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-hydroxypyridin-1-ium-2-carboxylic acid
CID 57853748
4-[4-[3-[4-[2-[3-[2-(4-Carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chloro-4-methoxycarbonylphenyl]phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 87114445
4-[4-[3-[4-[2-[3-[2-(4-Carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 87149615
4-[4-[3-[4-(4-Carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 90214678
4-[3-Chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
CID 90934955
4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
CID 91039667
2-[4-[3-Chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
CID 91085031
Methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate
CID 91378068

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?
The IUPAC name of 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid (CID 158988426) is 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?
The canonical SMILES for 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid is CC(C)c1ccc(C(=O)O)nc1.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1.Cc1cc(C(F)(F)F)ccc1C(C)C.Cc1cc(Cl)ccc1C(C)C.Cc1cc(F)ccc1C(C)C.Cc1cc(F)ccc1C(C)C.
What is the InChIKey of 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?
The InChIKey is QZKMPAVWDZYLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C10H10ClF3.C10H13Cl.2C10H13F.C10H14O.C9H11NO2.C8H12NO/c1-7(2)10-5-4-9(6-8(10)3)11(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;3*1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)7-3-4-8(9(11)12)10-5-7;1-7(2)8-4-3-5-9(10)6-8/h4-7H,1-3H3;3-6H,1-2H3;3*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3,(H,11,12);3-7,10H,1-2H3/q;;;;;;;+1.
What are the key properties of 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?
4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid has a molecular weight of 1351.55 g/mol, XLogP of 24.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 158988426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).