3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid

C14H15F3N2O2 — CID 81066678

IUPAC3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
SMILESCCC(CNc1ccc(C#N)c(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C14H15F3N2O2/c1-2-9(5-13(20)21)8-19-11-4-3-10(7-18)12(6-11)14(15,16)17/h3-4,6,9,19H,2,5,8H2,1H3,(H,20,21)
InChIKeyBMQGJOOMNYPNJN-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.49
Rot. Bonds6

About 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid

3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid (PubChem CID 81066678) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
PubChem CID81066678
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
SMILESCCC(CNc1ccc(C#N)c(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C14H15F3N2O2/c1-2-9(5-13(20)21)8-19-11-4-3-10(7-18)12(6-11)14(15,16)17/h3-4,6,9,19H,2,5,8H2,1H3,(H,20,21)
InChIKeyBMQGJOOMNYPNJN-UHFFFAOYSA-N
XLogP3.49
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153690
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid
CID 81273613
3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81067136
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid?
The IUPAC name of 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid (CID 81066678) is 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid?
The canonical SMILES for 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid is CCC(CNc1ccc(C#N)c(C(F)(F)F)c1)CC(=O)O.
What is the InChIKey of 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid?
The InChIKey is BMQGJOOMNYPNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-9(5-13(20)21)8-19-11-4-3-10(7-18)12(6-11)14(15,16)17/h3-4,6,9,19H,2,5,8H2,1H3,(H,20,21).
What are the key properties of 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid?
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid has a molecular weight of 300.28 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid is sourced from PubChem (CID 81066678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).