2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid

C14H15F3N2O2 — CID 62819452

IUPAC2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCCN(c1ccc(C#N)c(C(F)(F)F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H15F3N2O2/c1-4-19(13(2,3)12(20)21)10-6-5-9(8-18)11(7-10)14(15,16)17/h5-7H,4H2,1-3H3,(H,20,21)
InChIKeyMPBSTZGVIAGDRT-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.27
Rot. Bonds4

About 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid

2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid (PubChem CID 62819452) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
PubChem CID62819452
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCCN(c1ccc(C#N)c(C(F)(F)F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H15F3N2O2/c1-4-19(13(2,3)12(20)21)10-6-5-9(8-18)11(7-10)14(15,16)17/h5-7H,4H2,1-3H3,(H,20,21)
InChIKeyMPBSTZGVIAGDRT-UHFFFAOYSA-N
XLogP3.27
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-2,2,3,4-tetramethylpentanamide
CID 162550769
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083105
4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
CID 102993184
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11198288
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
CID 107926645

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid (CID 62819452) is 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid is CCN(c1ccc(C#N)c(C(F)(F)F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The InChIKey is MPBSTZGVIAGDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-4-19(13(2,3)12(20)21)10-6-5-9(8-18)11(7-10)14(15,16)17/h5-7H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid?
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid has a molecular weight of 300.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 62819452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).