2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid

C12H9F3N2O3 — CID 162563846

IUPAC2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid
SMILESCc1c(/N=C(\CO)C(=O)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-6-8(17-9(5-18)11(19)20)3-2-7(4-16)10(6)12(13,14)15/h2-3,18H,5H2,1H3,(H,19,20)/b17-9+
InChIKeyRCHSUEVLGVSXQT-RQZCQDPDSA-N
MW286.21 g/mol
LogP2.03
Rot. Bonds3

About 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid

2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid (PubChem CID 162563846) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid
PubChem CID162563846
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid
SMILESCc1c(/N=C(\CO)C(=O)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-6-8(17-9(5-18)11(19)20)3-2-7(4-16)10(6)12(13,14)15/h2-3,18H,5H2,1H3,(H,19,20)/b17-9+
InChIKeyRCHSUEVLGVSXQT-RQZCQDPDSA-N
XLogP2.03
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
CID 66980985
4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 138110966
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
CID 131581484
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile
CID 143851347
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302
N-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-2-methoxy-2-methylbutanamide
CID 155713592
4-[5-(hydroxymethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 66654302
4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70040222
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid?
The IUPAC name of 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid (CID 162563846) is 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid?
The canonical SMILES for 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid is Cc1c(/N=C(\CO)C(=O)O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid?
The InChIKey is RCHSUEVLGVSXQT-RQZCQDPDSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-6-8(17-9(5-18)11(19)20)3-2-7(4-16)10(6)12(13,14)15/h2-3,18H,5H2,1H3,(H,19,20)/b17-9+.
What are the key properties of 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid?
2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid has a molecular weight of 286.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid is sourced from PubChem (CID 162563846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).