N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide

C16H14ClF3N2O — CID 112989530

IUPACN-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H14ClF3N2O/c1-2-15(23)22-12-6-4-11(5-7-12)21-14-8-3-10(17)9-13(14)16(18,19)20/h3-9,21H,2H2,1H3,(H,22,23)
InChIKeyXLABDPKHOMOETK-UHFFFAOYSA-N
MW342.75 g/mol
LogP5.45
Rot. Bonds4

About N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide

N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide (PubChem CID 112989530) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide
PubChem CID112989530
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC NameN-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H14ClF3N2O/c1-2-15(23)22-12-6-4-11(5-7-12)21-14-8-3-10(17)9-13(14)16(18,19)20/h3-9,21H,2H2,1H3,(H,22,23)
InChIKeyXLABDPKHOMOETK-UHFFFAOYSA-N
XLogP5.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.75
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)propanediamide
CID 108956825
N-[6-[4-chloro-2-(trifluoromethyl)anilino]-3-pyridinyl]-3-methylbutanamide
CID 113022034
N-(3-chlorophenyl)-N'-[4-chloro-2-(trifluoromethyl)phenyl]propanediamide
CID 108954992
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 22781764
4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
CID 163794204
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23095262
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
ethyl N-[6-[4-chloro-2-(trifluoromethyl)anilino]-3-pyridinyl]carbamate
CID 113022044
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 26437919
2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 22033709
N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 23095264

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide?
The IUPAC name of N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide (CID 112989530) is N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide.
What is the SMILES notation for N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide?
The canonical SMILES for N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide is CCC(=O)Nc1ccc(Nc2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide?
The InChIKey is XLABDPKHOMOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c1-2-15(23)22-12-6-4-11(5-7-12)21-14-8-3-10(17)9-13(14)16(18,19)20/h3-9,21H,2H2,1H3,(H,22,23).
What are the key properties of N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide?
N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide has a molecular weight of 342.75 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide is sourced from PubChem (CID 112989530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).