2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone

C16H10ClF6NO — CID 2797744

IUPAC2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone
SMILESO=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF6NO/c17-12-3-1-9(2-4-12)14(25)8-24-13-6-10(15(18,19)20)5-11(7-13)16(21,22)23/h1-7,24H,8H2
InChIKeyPWLSFKKNOPJDSR-UHFFFAOYSA-N
MW381.70 g/mol
LogP5.67
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone

2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone (PubChem CID 2797744) has the molecular formula C16H10ClF6NO and a molecular weight of 381.70 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone
PubChem CID2797744
Molecular FormulaC16H10ClF6NO
Molecular Weight381.70 g/mol
Exact Mass381.04
IUPAC Name2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone
SMILESO=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF6NO/c17-12-3-1-9(2-4-12)14(25)8-24-13-6-10(15(18,19)20)5-11(7-13)16(21,22)23/h1-7,24H,8H2
InChIKeyPWLSFKKNOPJDSR-UHFFFAOYSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.70
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone (CID 2797744) is 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone is O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone?
The InChIKey is PWLSFKKNOPJDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6NO/c17-12-3-1-9(2-4-12)14(25)8-24-13-6-10(15(18,19)20)5-11(7-13)16(21,22)23/h1-7,24H,8H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone?
2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone has a molecular weight of 381.70 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 2797744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).