[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol

C12H15F3N2O2 — CID 70773754

IUPAC[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-2-1-3-16-11(10)17-4-5-19-8-9(6-17)7-18/h1-3,9,18H,4-8H2
InChIKeyPNSPSVREDLRADL-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.55
Rot. Bonds2

About [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol

[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol (PubChem CID 70773754) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol
PubChem CID70773754
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-2-1-3-16-11(10)17-4-5-19-8-9(6-17)7-18/h1-3,9,18H,4-8H2
InChIKeyPNSPSVREDLRADL-UHFFFAOYSA-N
XLogP1.55
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol (CID 70773754) is [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol is OCC1COCCN(c2ncccc2C(F)(F)F)C1.
What is the InChIKey of [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol?
The InChIKey is PNSPSVREDLRADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)10-2-1-3-16-11(10)17-4-5-19-8-9(6-17)7-18/h1-3,9,18H,4-8H2.
What are the key properties of [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol?
[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol has a molecular weight of 276.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 70773754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).