1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one

C10H7ClF4O — CID 103039327

IUPAC1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(F)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C10H7ClF4O/c11-8-4-6(1-2-9(8)12)3-7(16)5-10(13,14)15/h1-2,4H,3,5H2
InChIKeyMJUSEIOCXIDLLD-UHFFFAOYSA-N
MW254.61 g/mol
LogP3.54
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one

1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one (PubChem CID 103039327) has the molecular formula C10H7ClF4O and a molecular weight of 254.61 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
PubChem CID103039327
Molecular FormulaC10H7ClF4O
Molecular Weight254.61 g/mol
Exact Mass254.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(F)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C10H7ClF4O/c11-8-4-6(1-2-9(8)12)3-7(16)5-10(13,14)15/h1-2,4H,3,5H2
InChIKeyMJUSEIOCXIDLLD-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.61
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
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1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039318
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
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2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
1-(1-aminocyclobutyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103042612
1-(3-chloro-4-fluorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 103039415
1-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
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5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one (CID 103039327) is 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one is O=C(Cc1ccc(F)c(Cl)c1)CC(F)(F)F.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one?
The InChIKey is MJUSEIOCXIDLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4O/c11-8-4-6(1-2-9(8)12)3-7(16)5-10(13,14)15/h1-2,4H,3,5H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one?
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one has a molecular weight of 254.61 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 103039327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).