4-[(2,3-difluorophenyl)methyl]azepan-4-ol

C13H17F2NO — CID 103982867

IUPAC4-[(2,3-difluorophenyl)methyl]azepan-4-ol
SMILESOC1(Cc2cccc(F)c2F)CCCNCC1
InChIInChI=1S/C13H17F2NO/c14-11-4-1-3-10(12(11)15)9-13(17)5-2-7-16-8-6-13/h1,3-4,16-17H,2,5-9H2
InChIKeyDGEWHEOJVHSUEM-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.01
Rot. Bonds2

About 4-[(2,3-difluorophenyl)methyl]azepan-4-ol

4-[(2,3-difluorophenyl)methyl]azepan-4-ol (PubChem CID 103982867) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]azepan-4-ol
PubChem CID103982867
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name4-[(2,3-difluorophenyl)methyl]azepan-4-ol
SMILESOC1(Cc2cccc(F)c2F)CCCNCC1
InChIInChI=1S/C13H17F2NO/c14-11-4-1-3-10(12(11)15)9-13(17)5-2-7-16-8-6-13/h1,3-4,16-17H,2,5-9H2
InChIKeyDGEWHEOJVHSUEM-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-ol
CID 62786575
1-[(2,3-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 65147733
4-[(2,3-difluorophenyl)methyl]-1-ethylpiperidin-4-ol
CID 65147067
2-[(2,3-difluorophenyl)methyl]-2-methylpyrrolidine
CID 66466439
4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol
CID 103039159
4-[[2-(aminomethyl)phenyl]methyl]piperidin-4-ol
CID 105476182
4-(furan-2-ylmethyl)azepan-4-ol
CID 83685704
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961738
2-tert-butyl-2-[(2,3-difluorophenyl)methyl]pyrrolidine
CID 66468331
4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane
CID 103983949
1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171961736

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]azepan-4-ol?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]azepan-4-ol (CID 103982867) is 4-[(2,3-difluorophenyl)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]azepan-4-ol?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]azepan-4-ol is OC1(Cc2cccc(F)c2F)CCCNCC1.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]azepan-4-ol?
The InChIKey is DGEWHEOJVHSUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c14-11-4-1-3-10(12(11)15)9-13(17)5-2-7-16-8-6-13/h1,3-4,16-17H,2,5-9H2.
What are the key properties of 4-[(2,3-difluorophenyl)methyl]azepan-4-ol?
4-[(2,3-difluorophenyl)methyl]azepan-4-ol has a molecular weight of 241.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]azepan-4-ol is sourced from PubChem (CID 103982867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).