3-[azepan-4-yl(difluoro)methyl]phenol

C13H17F2NO — CID 84728175

IUPAC3-[azepan-4-yl(difluoro)methyl]phenol
SMILESOc1cccc(C(F)(F)C2CCCNCC2)c1
InChIInChI=1S/C13H17F2NO/c14-13(15,10-4-2-7-16-8-6-10)11-3-1-5-12(17)9-11/h1,3,5,9-10,16-17H,2,4,6-8H2
InChIKeyXLPIQYGGPPMAIQ-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.87
Rot. Bonds2

About 3-[azepan-4-yl(difluoro)methyl]phenol

3-[azepan-4-yl(difluoro)methyl]phenol (PubChem CID 84728175) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-[azepan-4-yl(difluoro)methyl]phenol.

Molecular Properties

Compound Name3-[azepan-4-yl(difluoro)methyl]phenol
PubChem CID84728175
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name3-[azepan-4-yl(difluoro)methyl]phenol
SMILESOc1cccc(C(F)(F)C2CCCNCC2)c1
InChIInChI=1S/C13H17F2NO/c14-13(15,10-4-2-7-16-8-6-10)11-3-1-5-12(17)9-11/h1,3,5,9-10,16-17H,2,4,6-8H2
InChIKeyXLPIQYGGPPMAIQ-UHFFFAOYSA-N
XLogP2.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[azepan-4-yl(difluoro)methyl]phenol?
The IUPAC name of 3-[azepan-4-yl(difluoro)methyl]phenol (CID 84728175) is 3-[azepan-4-yl(difluoro)methyl]phenol.
What is the SMILES notation for 3-[azepan-4-yl(difluoro)methyl]phenol?
The canonical SMILES for 3-[azepan-4-yl(difluoro)methyl]phenol is Oc1cccc(C(F)(F)C2CCCNCC2)c1.
What is the InChIKey of 3-[azepan-4-yl(difluoro)methyl]phenol?
The InChIKey is XLPIQYGGPPMAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c14-13(15,10-4-2-7-16-8-6-10)11-3-1-5-12(17)9-11/h1,3,5,9-10,16-17H,2,4,6-8H2.
What are the key properties of 3-[azepan-4-yl(difluoro)methyl]phenol?
3-[azepan-4-yl(difluoro)methyl]phenol has a molecular weight of 241.28 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-4-yl(difluoro)methyl]phenol is sourced from PubChem (CID 84728175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).