1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene

C10H9ClF4 — CID 58901637

IUPAC1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C10H9ClF4/c1-5(2)8-6(10(13,14)15)3-4-7(11)9(8)12/h3-5H,1-2H3
InChIKeyAQIHOTNMWKQPHW-UHFFFAOYSA-N
MW240.63 g/mol
LogP4.62
Rot. Bonds1

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

1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 58901637) has the molecular formula C10H9ClF4 and a molecular weight of 240.63 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID58901637
Molecular FormulaC10H9ClF4
Molecular Weight240.63 g/mol
Exact Mass240.03
IUPAC Name1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C10H9ClF4/c1-5(2)8-6(10(13,14)15)3-4-7(11)9(8)12/h3-5H,1-2H3
InChIKeyAQIHOTNMWKQPHW-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine
CID 171228865
(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride
CID 171209277
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
CID 171228882
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene
CID 171032702

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene (CID 58901637) is 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is AQIHOTNMWKQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4/c1-5(2)8-6(10(13,14)15)3-4-7(11)9(8)12/h3-5H,1-2H3.
What are the key properties of 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene?
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 240.63 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 58901637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).