3-(4,4-difluoroazepan-1-yl)propanoic acid

C9H15F2NO2 — CID 115025049

IUPAC3-(4,4-difluoroazepan-1-yl)propanoic acid
SMILESO=C(O)CCN1CCCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2/c10-9(11)3-1-5-12(7-4-9)6-2-8(13)14/h1-7H2,(H,13,14)
InChIKeyBJILTAWQMNXPIT-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.58
Rot. Bonds3

About 3-(4,4-difluoroazepan-1-yl)propanoic acid

3-(4,4-difluoroazepan-1-yl)propanoic acid (PubChem CID 115025049) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)propanoic acid
PubChem CID115025049
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3-(4,4-difluoroazepan-1-yl)propanoic acid
SMILESO=C(O)CCN1CCCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2/c10-9(11)3-1-5-12(7-4-9)6-2-8(13)14/h1-7H2,(H,13,14)
InChIKeyBJILTAWQMNXPIT-UHFFFAOYSA-N
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoroazepan-1-yl)propanoic acid?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)propanoic acid (CID 115025049) is 3-(4,4-difluoroazepan-1-yl)propanoic acid.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)propanoic acid?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)propanoic acid is O=C(O)CCN1CCCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)propanoic acid?
The InChIKey is BJILTAWQMNXPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c10-9(11)3-1-5-12(7-4-9)6-2-8(13)14/h1-7H2,(H,13,14).
What are the key properties of 3-(4,4-difluoroazepan-1-yl)propanoic acid?
3-(4,4-difluoroazepan-1-yl)propanoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)propanoic acid is sourced from PubChem (CID 115025049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).