3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile

C10H9F3N2O2 — CID 171870881

IUPAC3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)5-1-2-7(15)6(3-5)9(17)8(16)4-14/h1-3,8-9,16-17H,15H2
InChIKeyWYWGFUILVKECNB-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.21
Rot. Bonds2

About 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile

3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile (PubChem CID 171870881) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
PubChem CID171870881
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)5-1-2-7(15)6(3-5)9(17)8(16)4-14/h1-3,8-9,16-17H,15H2
InChIKeyWYWGFUILVKECNB-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'}

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Related Compounds

2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
CID 171871175
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870879
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
[2-amino-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methanol
CID 115911656
[2-amino-5-(trifluoromethyl)phenyl]-(3-bromo-2-fluorophenyl)methanol
CID 106645175
2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871161
1-[2-amino-5-(trifluoromethyl)phenyl]-2-(4-iodophenyl)ethanol
CID 115911644
3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171869952

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile (CID 171870881) is 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
The InChIKey is WYWGFUILVKECNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c11-10(12,13)5-1-2-7(15)6(3-5)9(17)8(16)4-14/h1-3,8-9,16-17H,15H2.
What are the key properties of 3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile?
3-[2-amino-5-(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-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).