3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide

C12H14FN3O — CID 60841231

IUPAC3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)CC(C)N
InChIInChI=1S/C12H14FN3O/c1-7(15)3-12(17)16-11-5-9(6-14)4-10(13)8(11)2/h4-5,7H,3,15H2,1-2H3,(H,16,17)
InChIKeyJGVUTLCTPWINBS-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.68
Rot. Bonds3

About 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide

3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide (PubChem CID 60841231) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide.

Molecular Properties

Compound Name3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
PubChem CID60841231
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)CC(C)N
InChIInChI=1S/C12H14FN3O/c1-7(15)3-12(17)16-11-5-9(6-14)4-10(13)8(11)2/h4-5,7H,3,15H2,1-2H3,(H,16,17)
InChIKeyJGVUTLCTPWINBS-UHFFFAOYSA-N
XLogP1.68
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-cyano-3-fluoro-2-methylphenyl)-3-(ethylamino)butanamide
CID 62838481
N-(5-cyano-3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79200626
6-amino-N-(5-cyano-3-fluoro-2-methylphenyl)hexanamide
CID 43712227
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
(2S)-2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3-dimethylbutanamide
CID 61178263
2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid
CID 61327661
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
CID 114014772
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(cyclopropylamino)propanamide
CID 54925369
2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79797820
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
N-(5-cyano-3-fluoro-2-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61259196
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide?
The IUPAC name of 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide (CID 60841231) is 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide.
What is the SMILES notation for 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide?
The canonical SMILES for 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide is Cc1c(F)cc(C#N)cc1NC(=O)CC(C)N.
What is the InChIKey of 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide?
The InChIKey is JGVUTLCTPWINBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7(15)3-12(17)16-11-5-9(6-14)4-10(13)8(11)2/h4-5,7H,3,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide?
3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide has a molecular weight of 235.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide is sourced from PubChem (CID 60841231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).