2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide

C12H16F3N3O — CID 110481478

IUPAC2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H16F3N3O/c1-6(2)10(17)11(19)18-9-5-7(12(13,14)15)3-4-8(9)16/h3-6,10H,16-17H2,1-2H3,(H,18,19)
InChIKeyMGCJJGAKTFGNPH-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.21
Rot. Bonds3

About 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide

2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide (PubChem CID 110481478) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide
PubChem CID110481478
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H16F3N3O/c1-6(2)10(17)11(19)18-9-5-7(12(13,14)15)3-4-8(9)16/h3-6,10H,16-17H2,1-2H3,(H,18,19)
InChIKeyMGCJJGAKTFGNPH-UHFFFAOYSA-N
XLogP2.21
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
N-[2-amino-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 110481380
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
(2S)-2-amino-N-[2-hydroxy-5-(trifluoromethyl)phenyl]propanamide
CID 81196961
(2S)-2-amino-3-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 66475643
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745
(2R)-2-amino-N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 103930266
N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide
CID 61288881
2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 11506603
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-amino-4-(trifluoromethyl)phenyl]-2-ethylsulfanylpropanamide
CID 43188508

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide (CID 110481478) is 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide is CC(C)C(N)C(=O)Nc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
The InChIKey is MGCJJGAKTFGNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-6(2)10(17)11(19)18-9-5-7(12(13,14)15)3-4-8(9)16/h3-6,10H,16-17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide?
2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide has a molecular weight of 275.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 110481478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).