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

C15H17F3N2O — CID 11460719

IUPAC4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCO)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14-8-13(5-4-12(14)9-19)20(6-1-7-21)10-11-2-3-11/h4-5,8,11,21H,1-3,6-7,10H2
InChIKeyBANDTTHHASZHGM-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.18
Rot. Bonds6

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

4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11460719) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11460719
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCO)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14-8-13(5-4-12(14)9-19)20(6-1-7-21)10-11-2-3-11/h4-5,8,11,21H,1-3,6-7,10H2
InChIKeyBANDTTHHASZHGM-UHFFFAOYSA-N
XLogP3.18
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11460719) is 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCCO)CC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BANDTTHHASZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)14-8-13(5-4-12(14)9-19)20(6-1-7-21)10-11-2-3-11/h4-5,8,11,21H,1-3,6-7,10H2.
What are the key properties of 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11460719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).