4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile

C13H12F6N2O — CID 87472182

IUPAC4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCO)CC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N2O/c14-12(15,16)8-21(4-1-5-22)11-3-2-9(7-20)6-10(11)13(17,18)19/h2-3,6,22H,1,4-5,8H2
InChIKeyZJXJRIKFHUWSIE-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.33
Rot. Bonds5

About 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile

4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 87472182) has the molecular formula C13H12F6N2O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID87472182
Molecular FormulaC13H12F6N2O
Molecular Weight326.24 g/mol
Exact Mass326.09
IUPAC Name4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCO)CC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N2O/c14-12(15,16)8-21(4-1-5-22)11-3-2-9(7-20)6-10(11)13(17,18)19/h2-3,6,22H,1,4-5,8H2
InChIKeyZJXJRIKFHUWSIE-UHFFFAOYSA-N
XLogP3.33
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile (CID 87472182) is 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCCO)CC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZJXJRIKFHUWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N2O/c14-12(15,16)8-21(4-1-5-22)11-3-2-9(7-20)6-10(11)13(17,18)19/h2-3,6,22H,1,4-5,8H2.
What are the key properties of 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 326.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87472182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).