4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol

C13H17F3N2O — CID 107407458

IUPAC4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
SMILESCC1(O)CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-12(19)5-3-8-18(9-6-12)11-10(13(14,15)16)4-2-7-17-11/h2,4,7,19H,3,5-6,8-9H2,1H3
InChIKeyGHNBLGUYYLUUMR-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.84
Rot. Bonds1

About 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol

4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol (PubChem CID 107407458) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
PubChem CID107407458
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
SMILESCC1(O)CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-12(19)5-3-8-18(9-6-12)11-10(13(14,15)16)4-2-7-17-11/h2,4,7,19H,3,5-6,8-9H2,1H3
InChIKeyGHNBLGUYYLUUMR-UHFFFAOYSA-N
XLogP2.84
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
CID 107407391
1-(3-methoxy-2-pyridinyl)-4-methylazepan-4-ol
CID 107407374
2-[(3R)-3-deuteriopiperidin-1-yl]-3-(trifluoromethyl)pyridine
CID 175941093
4-[8-[3-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69192086
3-amino-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 107325193
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
(1R,2R)-1-amino-1'-[3-(trifluoromethyl)-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56896094
1-(5-amino-7-fluoroquinolin-8-yl)-4-methylazepan-4-ol
CID 107403613
(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 107404487
1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 47174336

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol (CID 107407458) is 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol is CC1(O)CCCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The InChIKey is GHNBLGUYYLUUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-12(19)5-3-8-18(9-6-12)11-10(13(14,15)16)4-2-7-17-11/h2,4,7,19H,3,5-6,8-9H2,1H3.
What are the key properties of 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol has a molecular weight of 274.29 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol is sourced from PubChem (CID 107407458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).