N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide

C11H13F3N2O — CID 120506253

IUPACN-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](CN)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3N2O/c1-7(6-15)16-10(17)8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6,15H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyBVUWWBJIXPMDAG-ZETCQYMHSA-N
MW246.23 g/mol
LogP1.78
Rot. Bonds3

About N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide

N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 120506253) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID120506253
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](CN)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3N2O/c1-7(6-15)16-10(17)8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6,15H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyBVUWWBJIXPMDAG-ZETCQYMHSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
N-[(2R)-1-aminopropan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 104872787
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-[(2R)-1-aminopropan-2-yl]-4-(dimethylamino)benzamide
CID 104877065
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266
N-(2-amino-1-cyclopropylethyl)-4-(trifluoromethyl)benzamide
CID 65188641
N-[5-(diethylamino)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 4535202
N-[1-(furan-2-yl)propan-2-yl]-4-(trifluoromethyl)benzamide
CID 4253008
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride
CID 120508261
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
N-[(2S)-1-aminopropan-2-yl]-4-chloro-3-methylbenzamide
CID 120508709

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 120506253) is N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide is C[C@@H](CN)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is BVUWWBJIXPMDAG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-7(6-15)16-10(17)8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6,15H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 246.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 120506253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).