4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 11369616

IUPAC4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCO)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)13-7-12(4-3-11(13)8-18)19(5-6-20)9-10-1-2-10/h3-4,7,10,20H,1-2,5-6,9H2
InChIKeyRZMLRVOAIWFIOX-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.79
Rot. Bonds5

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

4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11369616) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11369616
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCO)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)13-7-12(4-3-11(13)8-18)19(5-6-20)9-10-1-2-10/h3-4,7,10,20H,1-2,5-6,9H2
InChIKeyRZMLRVOAIWFIOX-UHFFFAOYSA-N
XLogP2.79
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11369616) is 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCO)CC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RZMLRVOAIWFIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)13-7-12(4-3-11(13)8-18)19(5-6-20)9-10-1-2-10/h3-4,7,10,20H,1-2,5-6,9H2.
What are the key properties of 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11369616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).