2-[difluoro(oxan-4-yl)methyl]azepane

C12H21F2NO — CID 115058361

IUPAC2-[difluoro(oxan-4-yl)methyl]azepane
SMILESFC(F)(C1CCOCC1)C1CCCCCN1
InChIInChI=1S/C12H21F2NO/c13-12(14,10-5-8-16-9-6-10)11-4-2-1-3-7-15-11/h10-11,15H,1-9H2
InChIKeyMAUHTVVHXRIKAY-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.58
Rot. Bonds2

About 2-[difluoro(oxan-4-yl)methyl]azepane

2-[difluoro(oxan-4-yl)methyl]azepane (PubChem CID 115058361) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-[difluoro(oxan-4-yl)methyl]azepane.

Molecular Properties

Compound Name2-[difluoro(oxan-4-yl)methyl]azepane
PubChem CID115058361
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name2-[difluoro(oxan-4-yl)methyl]azepane
SMILESFC(F)(C1CCOCC1)C1CCCCCN1
InChIInChI=1S/C12H21F2NO/c13-12(14,10-5-8-16-9-6-10)11-4-2-1-3-7-15-11/h10-11,15H,1-9H2
InChIKeyMAUHTVVHXRIKAY-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopentyl(difluoro)methyl]azetidine
CID 105436123
(2S)-2-(trifluoromethyl)azepane
CID 52810921
2-[2,2-difluoro-2-(oxan-4-yl)ethyl]piperidine
CID 116840300
2-(trifluoromethyl)piperidine;hydrochloride
CID 66570552
2-(1-cyclopentyl-1-fluoroethyl)piperidine
CID 105452461
5-(trifluoromethyl)-1,4-oxazepane;hydrochloride
CID 138991207
2-(1,1-difluoro-2-methylpropyl)piperidine
CID 83855167
(2R)-2-(1,1,2,2,3,3,3-heptafluoropropyl)piperidine;hydrochloride
CID 171195598
2,2-difluoro-2-piperidin-2-ylethanamine;dihydrochloride
CID 69457238
2-(azepan-2-yl)-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566608
2-[difluoro(phenyl)methyl]azepane
CID 105483060
3-(trifluoromethyl)-1,4-oxazepane
CID 82597850

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(oxan-4-yl)methyl]azepane?
The IUPAC name of 2-[difluoro(oxan-4-yl)methyl]azepane (CID 115058361) is 2-[difluoro(oxan-4-yl)methyl]azepane.
What is the SMILES notation for 2-[difluoro(oxan-4-yl)methyl]azepane?
The canonical SMILES for 2-[difluoro(oxan-4-yl)methyl]azepane is FC(F)(C1CCOCC1)C1CCCCCN1.
What is the InChIKey of 2-[difluoro(oxan-4-yl)methyl]azepane?
The InChIKey is MAUHTVVHXRIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c13-12(14,10-5-8-16-9-6-10)11-4-2-1-3-7-15-11/h10-11,15H,1-9H2.
What are the key properties of 2-[difluoro(oxan-4-yl)methyl]azepane?
2-[difluoro(oxan-4-yl)methyl]azepane has a molecular weight of 233.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(oxan-4-yl)methyl]azepane is sourced from PubChem (CID 115058361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).