4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile

C12H13F3N2O2 — CID 171882163

IUPAC4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCN)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-5-7(6-17)1-2-8(9)11(19)10(18)3-4-16/h1-2,5,10-11,18-19H,3-4,16H2
InChIKeyVMNGONKOVYYYCY-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.32
Rot. Bonds4

About 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile

4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile (PubChem CID 171882163) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile
PubChem CID171882163
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCN)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-5-7(6-17)1-2-8(9)11(19)10(18)3-4-16/h1-2,5,10-11,18-19H,3-4,16H2
InChIKeyVMNGONKOVYYYCY-UHFFFAOYSA-N
XLogP1.32
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80543421
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171882123
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carbonitrile
CID 171880909

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile (CID 171882163) is 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(O)C(O)CCN)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is VMNGONKOVYYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)9-5-7(6-17)1-2-8(9)11(19)10(18)3-4-16/h1-2,5,10-11,18-19H,3-4,16H2.
What are the key properties of 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile?
4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 274.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171882163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).