4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid

C13H13F3N2O3 — CID 103153690

IUPAC4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
SMILESCOC(CNc1ccc(C(F)(F)F)c(C#N)c1)CC(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-21-10(5-12(19)20)7-18-9-2-3-11(13(14,15)16)8(4-9)6-17/h2-4,10,18H,5,7H2,1H3,(H,19,20)
InChIKeyZIOUVSZCGBDMFM-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.48
Rot. Bonds6

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

4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid (PubChem CID 103153690) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
PubChem CID103153690
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
SMILESCOC(CNc1ccc(C(F)(F)F)c(C#N)c1)CC(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-21-10(5-12(19)20)7-18-9-2-3-11(13(14,15)16)8(4-9)6-17/h2-4,10,18H,5,7H2,1H3,(H,19,20)
InChIKeyZIOUVSZCGBDMFM-UHFFFAOYSA-N
XLogP2.48
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
CID 103153828
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
3-[3-cyano-4-(trifluoromethyl)anilino]butanamide
CID 104843918
4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
CID 103153739
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
The IUPAC name of 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid (CID 103153690) is 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid is COC(CNc1ccc(C(F)(F)F)c(C#N)c1)CC(=O)O.
What is the InChIKey of 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
The InChIKey is ZIOUVSZCGBDMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-21-10(5-12(19)20)7-18-9-2-3-11(13(14,15)16)8(4-9)6-17/h2-4,10,18H,5,7H2,1H3,(H,19,20).
What are the key properties of 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid has a molecular weight of 302.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).