3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one

C22H16Cl2F3NO — CID 141204479

IUPAC3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one
SMILESCc1c(NC(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2)cc(F)c(F)c1F
InChIInChI=1S/C22H16Cl2F3NO/c1-12-18(10-17(25)22(27)21(12)26)28-19(14-3-2-4-16(24)9-14)11-20(29)13-5-7-15(23)8-6-13/h2-10,19,28H,11H2,1H3
InChIKeyIFINWKYTPILTPV-UHFFFAOYSA-N
MW438.28 g/mol
LogP7.15
Rot. Bonds6

About 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one

3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one (PubChem CID 141204479) has the molecular formula C22H16Cl2F3NO and a molecular weight of 438.28 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one
PubChem CID141204479
Molecular FormulaC22H16Cl2F3NO
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one
SMILESCc1c(NC(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2)cc(F)c(F)c1F
InChIInChI=1S/C22H16Cl2F3NO/c1-12-18(10-17(25)22(27)21(12)26)28-19(14-3-2-4-16(24)9-14)11-20(29)13-5-7-15(23)8-6-13/h2-10,19,28H,11H2,1H3
InChIKeyIFINWKYTPILTPV-UHFFFAOYSA-N
XLogP7.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide
CID 141204459
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
CID 40978401
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
N-[1-(3-chlorophenyl)propyl]-2,3-difluoroaniline
CID 63452522
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
CID 43736124
3-(2,3-dimethylanilino)-1,3-diphenylpropan-1-one
CID 3958649
(3S)-3-(2,3-dimethylanilino)-1,3-diphenylpropan-1-one
CID 7034965
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one (CID 141204479) is 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one is Cc1c(NC(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2)cc(F)c(F)c1F.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one?
The InChIKey is IFINWKYTPILTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO/c1-12-18(10-17(25)22(27)21(12)26)28-19(14-3-2-4-16(24)9-14)11-20(29)13-5-7-15(23)8-6-13/h2-10,19,28H,11H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one?
3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one has a molecular weight of 438.28 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one is sourced from PubChem (CID 141204479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).