N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide

C12H11ClF3NO2 — CID 75966680

IUPACN-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(CCl)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO2/c13-7-10(18)9(17-11(19)12(14,15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,19)
InChIKeyGEXLBTILZPMQBV-UHFFFAOYSA-N
MW293.67 g/mol
LogP2.08
Rot. Bonds5

About N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide

N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 75966680) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
PubChem CID75966680
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC NameN-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(CCl)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO2/c13-7-10(18)9(17-11(19)12(14,15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,19)
InChIKeyGEXLBTILZPMQBV-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 18391315
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
CID 10428779
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7016104
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
2,2-dimethyl-N-[(2R)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67704235
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide (CID 75966680) is N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide is O=C(CCl)C(Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is GEXLBTILZPMQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c13-7-10(18)9(17-11(19)12(14,15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,19).
What are the key properties of N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide?
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 293.67 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 75966680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).