3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid

C15H19F2NO2 — CID 64528307

IUPAC3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
SMILESO=C(O)CC(c1c(F)cccc1F)N1CCCCCC1
InChIInChI=1S/C15H19F2NO2/c16-11-6-5-7-12(17)15(11)13(10-14(19)20)18-8-3-1-2-4-9-18/h5-7,13H,1-4,8-10H2,(H,19,20)
InChIKeyYQNYSOSGWPQFQE-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.36
Rot. Bonds4

About 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid

3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid (PubChem CID 64528307) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
PubChem CID64528307
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
SMILESO=C(O)CC(c1c(F)cccc1F)N1CCCCCC1
InChIInChI=1S/C15H19F2NO2/c16-11-6-5-7-12(17)15(11)13(10-14(19)20)18-8-3-1-2-4-9-18/h5-7,13H,1-4,8-10H2,(H,19,20)
InChIKeyYQNYSOSGWPQFQE-UHFFFAOYSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528925
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
2-(2,6-difluorophenyl)-2-pyrrolidin-1-ylethanamine
CID 16791427
3-(2,5-difluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527801
3-(5-chloro-2-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114866811
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81440678
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 64527351

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid (CID 64528307) is 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid is O=C(O)CC(c1c(F)cccc1F)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid?
The InChIKey is YQNYSOSGWPQFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c16-11-6-5-7-12(17)15(11)13(10-14(19)20)18-8-3-1-2-4-9-18/h5-7,13H,1-4,8-10H2,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid?
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid has a molecular weight of 283.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid is sourced from PubChem (CID 64528307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).