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

C13H14F3N3O — CID 80543421

IUPAC4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-8(4-5-17)12(20)19-11-3-2-9(7-18)6-10(11)13(14,15)16/h2-3,6,8H,4-5,17H2,1H3,(H,19,20)
InChIKeyNQFNZOVREUIDEJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.50
Rot. Bonds4

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

4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide (PubChem CID 80543421) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
PubChem CID80543421
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-8(4-5-17)12(20)19-11-3-2-9(7-18)6-10(11)13(14,15)16/h2-3,6,8H,4-5,17H2,1H3,(H,19,20)
InChIKeyNQFNZOVREUIDEJ-UHFFFAOYSA-N
XLogP2.50
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842
2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 76888025
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157
5-amino-N-(4-cyano-2-fluorophenyl)-2-methylpentanamide
CID 104685438
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]butanamide
CID 43703864
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
2-(2-chloro-4-cyanophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 24500719
4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
CID 43687065
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 154930461
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide?
The IUPAC name of 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide (CID 80543421) is 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide?
The canonical SMILES for 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide is CC(CCN)C(=O)Nc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide?
The InChIKey is NQFNZOVREUIDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8(4-5-17)12(20)19-11-3-2-9(7-18)6-10(11)13(14,15)16/h2-3,6,8H,4-5,17H2,1H3,(H,19,20).
What are the key properties of 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide?
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide has a molecular weight of 285.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 80543421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).