4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 71246386

IUPAC4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(CO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)12-7-11(8-18)1-2-13(12)19-5-3-10(9-20)4-6-19/h1-2,7,10,20H,3-6,9H2
InChIKeyXUODJTAJAQFPKM-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.79
Rot. Bonds2

About 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 71246386) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID71246386
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(CO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)12-7-11(8-18)1-2-13(12)19-5-3-10(9-20)4-6-19/h1-2,7,10,20H,3-6,9H2
InChIKeyXUODJTAJAQFPKM-UHFFFAOYSA-N
XLogP2.79
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 71246386) is 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(CO)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is XUODJTAJAQFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)12-7-11(8-18)1-2-13(12)19-5-3-10(9-20)4-6-19/h1-2,7,10,20H,3-6,9H2.
What are the key properties of 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71246386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).