3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile

C10H9F3N2O2 — CID 171870879

IUPAC3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)6-3-5(1-2-7(6)15)9(17)8(16)4-14/h1-3,8-9,16-17H,15H2
InChIKeyJMCAHJPBAWRUOX-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.21
Rot. Bonds2

About 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile

3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile (PubChem CID 171870879) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
PubChem CID171870879
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)6-3-5(1-2-7(6)15)9(17)8(16)4-14/h1-3,8-9,16-17H,15H2
InChIKeyJMCAHJPBAWRUOX-UHFFFAOYSA-N
XLogP1.21
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
4-[4-amino-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878324
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
S-[3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822583
(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid
CID 66512963
2,3-dihydroxy-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871156
1-[4-amino-3-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
CID 13355740
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
CID 134604008
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29066986

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile (CID 171870879) is 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
The InChIKey is JMCAHJPBAWRUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c11-10(12,13)6-3-5(1-2-7(6)15)9(17)8(16)4-14/h1-3,8-9,16-17H,15H2.
What are the key properties of 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile has a molecular weight of 246.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).