2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

C50H63Cl2F7N2 — CID 157151199

IUPAC2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/C11H13F3.C10H13Cl.C10H12F3N.C10H13F.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyALGTWHVSNQMODW-UHFFFAOYSA-N
MW895.96 g/mol
LogP17.87
Rot. Bonds5

About 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (PubChem CID 157151199) has the molecular formula C50H63Cl2F7N2 and a molecular weight of 895.96 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
PubChem CID157151199
Molecular FormulaC50H63Cl2F7N2
Molecular Weight895.96 g/mol
Exact Mass894.43
IUPAC Name2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/C11H13F3.C10H13Cl.C10H12F3N.C10H13F.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyALGTWHVSNQMODW-UHFFFAOYSA-N
XLogP17.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.96
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine
CID 122451518
4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4-(Tert-butyl)-2'-(pyridin-2-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908904
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
2-(4,4'-Di-tert-butyl-2'-(5-(trifluoromethyl)pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908906
6,6'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-(trifluoromethyl)pyridine)
CID 155908913
2-(4-(Tert-butyl)-2-(5-fluoropyridin-2-yl)-[1,1':4',1''-terphenyl]-2'-yl)-3-methylpyridine
CID 155908918
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(5-chloro-3-fluoropyridine)
CID 155908919
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908927
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoro-4-methylpyridine)
CID 155908959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (CID 157151199) is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The InChIKey is ALGTWHVSNQMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C10H13Cl.C10H12F3N.C10H13F.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine has a molecular weight of 895.96 g/mol, XLogP of 17.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 157151199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).