1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone

C9H6ClF3O — CID 2757718

IUPAC1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
SMILESCc1cc(Cl)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3
InChIKeySJBSFYVEKYGCAS-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.39
Rot. Bonds1

About 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone

1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone (PubChem CID 2757718) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
PubChem CID2757718
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
SMILESCc1cc(Cl)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3
InChIKeySJBSFYVEKYGCAS-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone
CID 91658436
1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
CID 146015296
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
1-[5-chloro-2-(phosphanylamino)phenyl]-2,2,2-trifluoroethanone
CID 58713618
2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)ethanone
CID 62961335
(4-chloro-2-methylphenyl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 67720132
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
CID 100594570
N-(3-bromo-4-fluorophenyl)-4-chloro-2-methylbenzamide
CID 114027991
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
(2-chloro-4-fluorophenyl)-(4-chloro-2-methylphenyl)methanone
CID 146005847

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone (CID 2757718) is 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone is Cc1cc(Cl)ccc1C(=O)C(F)(F)F.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is SJBSFYVEKYGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone?
1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 222.59 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 2757718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).