N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide

C13H17FN2O2 — CID 5205104

IUPACN-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2/c1-9(2)7-12(17)15-8-13(18)16-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHXUJDULFLPQICB-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.93
Rot. Bonds5

About N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide

N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 5205104) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID5205104
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC NameN-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2/c1-9(2)7-12(17)15-8-13(18)16-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHXUJDULFLPQICB-UHFFFAOYSA-N
XLogP1.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[[2-(4-fluoroanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54813431
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-piperidin-4-ylbutanamide
CID 119758040
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9335067
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369197
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999279
N-(4-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide
CID 110977953
2-[[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)acetamide
CID 28565900
N-(4-fluorophenyl)-2-(2-hydroxypropylamino)acetamide
CID 43389711
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266159
N-[2-(3-acetylanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999507
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide (CID 5205104) is N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide is CC(C)CC(=O)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is HXUJDULFLPQICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9(2)7-12(17)15-8-13(18)16-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 252.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 5205104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).