2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol

C14H19F2NO — CID 57004232

IUPAC2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol
SMILESOCCC1(c2ccc(F)c(F)c2)CCCNCC1
InChIInChI=1S/C14H19F2NO/c15-12-3-2-11(10-13(12)16)14(6-9-18)4-1-7-17-8-5-14/h2-3,10,17-18H,1,4-9H2
InChIKeyODIIUNXJCGYALU-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.36
Rot. Bonds3

About 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol

2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol (PubChem CID 57004232) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol
PubChem CID57004232
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol
SMILESOCCC1(c2ccc(F)c(F)c2)CCCNCC1
InChIInChI=1S/C14H19F2NO/c15-12-3-2-11(10-13(12)16)14(6-9-18)4-1-7-17-8-5-14/h2-3,10,17-18H,1,4-9H2
InChIKeyODIIUNXJCGYALU-UHFFFAOYSA-N
XLogP2.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol?
The IUPAC name of 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol (CID 57004232) is 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol is OCCC1(c2ccc(F)c(F)c2)CCCNCC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol?
The InChIKey is ODIIUNXJCGYALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c15-12-3-2-11(10-13(12)16)14(6-9-18)4-1-7-17-8-5-14/h2-3,10,17-18H,1,4-9H2.
What are the key properties of 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol?
2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol has a molecular weight of 255.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)azepan-4-yl]ethanol is sourced from PubChem (CID 57004232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).