4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene

C12H14ClF3 — CID 146382696

IUPAC4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
SMILESCCC(CC)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3/c1-3-8(4-2)10-6-5-9(13)7-11(10)12(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyWKCGPUAKDCBRRW-UHFFFAOYSA-N
MW250.69 g/mol
LogP5.26
Rot. Bonds3

About 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene

4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene (PubChem CID 146382696) has the molecular formula C12H14ClF3 and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
PubChem CID146382696
Molecular FormulaC12H14ClF3
Molecular Weight250.69 g/mol
Exact Mass250.07
IUPAC Name4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
SMILESCCC(CC)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3/c1-3-8(4-2)10-6-5-9(13)7-11(10)12(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyWKCGPUAKDCBRRW-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382757
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207522
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine
CID 171227133
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131543112
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 171242192
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242193
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171227093
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
CID 43105999

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene (CID 146382696) is 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene is CCC(CC)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
The InChIKey is WKCGPUAKDCBRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3/c1-3-8(4-2)10-6-5-9(13)7-11(10)12(14,15)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene has a molecular weight of 250.69 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 146382696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).