2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide

C13H14F3N3O2 — CID 115911190

IUPAC2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
SMILESCOCCC(N)C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H14F3N3O2/c1-21-5-4-10(18)12(20)19-11-3-2-9(13(14,15)16)6-8(11)7-17/h2-3,6,10H,4-5,18H2,1H3,(H,19,20)
InChIKeyZKPJXTGOQIMEDK-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.88
Rot. Bonds5

About 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide

2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide (PubChem CID 115911190) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide.

Molecular Properties

Compound Name2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
PubChem CID115911190
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
SMILESCOCCC(N)C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H14F3N3O2/c1-21-5-4-10(18)12(20)19-11-3-2-9(13(14,15)16)6-8(11)7-17/h2-3,6,10H,4-5,18H2,1H3,(H,19,20)
InChIKeyZKPJXTGOQIMEDK-UHFFFAOYSA-N
XLogP1.88
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
CID 115911428
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
CID 106254470
2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 103390794
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide?
The IUPAC name of 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide (CID 115911190) is 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide.
What is the SMILES notation for 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide?
The canonical SMILES for 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide is COCCC(N)C(=O)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide?
The InChIKey is ZKPJXTGOQIMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-21-5-4-10(18)12(20)19-11-3-2-9(13(14,15)16)6-8(11)7-17/h2-3,6,10H,4-5,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide?
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide has a molecular weight of 301.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide is sourced from PubChem (CID 115911190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).