2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide

C13H16ClF3N2O — CID 77305921

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCC(C(N)=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O/c1-7(2)19-6-9(12(18)20)8-3-4-11(14)10(5-8)13(15,16)17/h3-5,7,9,19H,6H2,1-2H3,(H2,18,20)
InChIKeyOZEFPFATNUBOQD-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide (PubChem CID 77305921) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
PubChem CID77305921
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCC(C(N)=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O/c1-7(2)19-6-9(12(18)20)8-3-4-11(14)10(5-8)13(15,16)17/h3-5,7,9,19H,6H2,1-2H3,(H2,18,20)
InChIKeyOZEFPFATNUBOQD-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670756
(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671063
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171269007
(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 143607172
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 156849313
(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171263350
4-chloro-N-propan-2-yl-3-(trifluoromethyl)aniline
CID 21043795
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171242218
(2S)-2-(5-chlorothiophen-2-yl)-3-(propan-2-ylamino)propanamide
CID 70306782
(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methanamine
CID 138040700

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide (CID 77305921) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide is CC(C)NCC(C(N)=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
The InChIKey is OZEFPFATNUBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c1-7(2)19-6-9(12(18)20)8-3-4-11(14)10(5-8)13(15,16)17/h3-5,7,9,19H,6H2,1-2H3,(H2,18,20).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide has a molecular weight of 308.73 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 77305921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).