1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone

C10H6ClF5O — CID 171009956

IUPAC1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C10H6ClF5O/c1-4(17)5-2-3-6(10(14,15)16)8(11)7(5)9(12)13/h2-3,9H,1H3
InChIKeyVDLQFXMIQXWRPF-UHFFFAOYSA-N
MW272.60 g/mol
LogP4.50
Rot. Bonds2

About 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone

1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171009956) has the molecular formula C10H6ClF5O and a molecular weight of 272.60 g/mol. Its IUPAC name is 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171009956
Molecular FormulaC10H6ClF5O
Molecular Weight272.60 g/mol
Exact Mass272.00
IUPAC Name1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C10H6ClF5O/c1-4(17)5-2-3-6(10(14,15)16)8(11)7(5)9(12)13/h2-3,9H,1H3
InChIKeyVDLQFXMIQXWRPF-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone
CID 171005026
1-[2-bromo-3-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171000631
1-[6-chloro-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 171009683
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
1-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032657
1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 171025688
1-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171032554
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548
1-[2-(difluoromethyl)-5-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032505
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone (CID 171009956) is 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(C(F)(F)F)c(Cl)c1C(F)F.
What is the InChIKey of 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VDLQFXMIQXWRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF5O/c1-4(17)5-2-3-6(10(14,15)16)8(11)7(5)9(12)13/h2-3,9H,1H3.
What are the key properties of 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone?
1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 272.60 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171009956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).