(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide

C12H12F3N3O — CID 103930468

IUPAC(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H12F3N3O/c1-2-9(17)11(19)18-10-4-3-8(12(13,14)15)5-7(10)6-16/h3-5,9H,2,17H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyJHSJZPDMTQEWCL-VIFPVBQESA-N
MW271.24 g/mol
LogP2.25
Rot. Bonds3

About (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide

(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide (PubChem CID 103930468) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
PubChem CID103930468
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H12F3N3O/c1-2-9(17)11(19)18-10-4-3-8(12(13,14)15)5-7(10)6-16/h3-5,9H,2,17H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyJHSJZPDMTQEWCL-VIFPVBQESA-N
XLogP2.25
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
CID 115911428
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide (CID 103930468) is (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide is CC[C@H](N)C(=O)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is JHSJZPDMTQEWCL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-9(17)11(19)18-10-4-3-8(12(13,14)15)5-7(10)6-16/h3-5,9H,2,17H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide?
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 271.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 103930468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).