3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide

C12H17F2N3O — CID 113409518

IUPAC3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1cc(F)cc(F)c1N
InChIInChI=1S/C12H17F2N3O/c1-7(2)17-11(18)3-4-16-10-6-8(13)5-9(14)12(10)15/h5-7,16H,3-4,15H2,1-2H3,(H,17,18)
InChIKeyGVHLLKDXKICZQV-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.87
Rot. Bonds5

About 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide

3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide (PubChem CID 113409518) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
PubChem CID113409518
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1cc(F)cc(F)c1N
InChIInChI=1S/C12H17F2N3O/c1-7(2)17-11(18)3-4-16-10-6-8(13)5-9(14)12(10)15/h5-7,16H,3-4,15H2,1-2H3,(H,17,18)
InChIKeyGVHLLKDXKICZQV-UHFFFAOYSA-N
XLogP1.87
TPSA67.15 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 ≤ 51.87
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

methyl 3-(2-amino-3,5-difluoroanilino)propanoate
CID 115506688
N-propan-2-yl-3-(2,4,5-trifluoroanilino)propanamide
CID 62814354
3-(2-fluoro-4-methylanilino)-N-propan-2-ylpropanamide
CID 62623781
3-(2-chloro-4-fluoroanilino)-N-propan-2-ylpropanamide
CID 62623790
3-(2-bromo-4-fluoroanilino)-N-propan-2-ylpropanamide
CID 62623782
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
3-(3-fluoro-2-methylanilino)-N-propan-2-ylpropanamide
CID 62623240
3-(3-fluoro-5-methoxyanilino)-N-propan-2-ylpropanamide
CID 114262949
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
3-[1-(3,5-difluorophenyl)ethylamino]-N-propan-2-ylpropanamide
CID 112700113
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 114139257
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide (CID 113409518) is 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNc1cc(F)cc(F)c1N.
What is the InChIKey of 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide?
The InChIKey is GVHLLKDXKICZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-7(2)17-11(18)3-4-16-10-6-8(13)5-9(14)12(10)15/h5-7,16H,3-4,15H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide?
3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide has a molecular weight of 257.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 113409518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).