4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide

C13H17FN2O2 — CID 94269958

IUPAC4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H17FN2O2/c1-8(2)16-13(18)6-5-12(17)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
InChIKeySICZBKRKFVNTKI-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.90
Rot. Bonds5

About 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide

4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide (PubChem CID 94269958) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide
PubChem CID94269958
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H17FN2O2/c1-8(2)16-13(18)6-5-12(17)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
InChIKeySICZBKRKFVNTKI-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminophenyl)-4-oxo-N-propan-2-ylbutanamide
CID 94262244
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 62678517
3-amino-4-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 61111337
3-amino-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 82945495
1-(3-amino-4-fluorophenyl)-2-(diethylamino)ethanone
CID 96659527
N-(2-amino-1-cyclopropylethyl)-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 119614643
(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119360111
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 97014635
3-amino-N-(2,3-dimethylbutyl)-4-fluorobenzamide
CID 64568397
N-(1-amino-4-methylpentan-2-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 119587580

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide?
The IUPAC name of 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide (CID 94269958) is 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide is CC(C)NC(=O)CCC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide?
The InChIKey is SICZBKRKFVNTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-8(2)16-13(18)6-5-12(17)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18).
What are the key properties of 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide?
4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide has a molecular weight of 252.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide is sourced from PubChem (CID 94269958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).