3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide

C12H17F2N3O — CID 106095545

IUPAC3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H17F2N3O/c1-12(2,6-10(16)18)17-9-4-3-7(15)5-8(9)11(13)14/h3-5,11,17H,6,15H2,1-2H3,(H2,16,18)
InChIKeyYVJBVCYXYLNLGX-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.27
Rot. Bonds5

About 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide

3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide (PubChem CID 106095545) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide
PubChem CID106095545
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H17F2N3O/c1-12(2,6-10(16)18)17-9-4-3-7(15)5-8(9)11(13)14/h3-5,11,17H,6,15H2,1-2H3,(H2,16,18)
InChIKeyYVJBVCYXYLNLGX-UHFFFAOYSA-N
XLogP2.27
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.27
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-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63750242
4-amino-2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]benzamide
CID 106095687
3-(4-amino-2,6-dichloroanilino)-3-methylbutanamide
CID 106095679
3-[(4-amino-2-pyridinyl)amino]-3-methylbutanamide
CID 106095700
2-[4-amino-2-(difluoromethyl)anilino]-N-ethylacetamide
CID 63734081
2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 63749720
2-(difluoromethyl)-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 55230611
3-[(4-amino-6-chloro-2-pyridinyl)amino]-3-methylbutanamide
CID 106095681
2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol
CID 65310224
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 114142761
3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide
CID 106097201

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide?
The IUPAC name of 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide (CID 106095545) is 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide.
What is the SMILES notation for 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide?
The canonical SMILES for 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide?
The InChIKey is YVJBVCYXYLNLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-12(2,6-10(16)18)17-9-4-3-7(15)5-8(9)11(13)14/h3-5,11,17H,6,15H2,1-2H3,(H2,16,18).
What are the key properties of 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide?
3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide has a molecular weight of 257.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide is sourced from PubChem (CID 106095545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).