3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid

C15H19BrFNO2 — CID 81440678

IUPAC3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Br)c(F)c1)N1CCCCCC1
InChIInChI=1S/C15H19BrFNO2/c16-12-6-5-11(9-13(12)17)14(10-15(19)20)18-7-3-1-2-4-8-18/h5-6,9,14H,1-4,7-8,10H2,(H,19,20)
InChIKeyUKJWHLYVWMIRLU-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.98
Rot. Bonds4

About 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid

3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid (PubChem CID 81440678) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
PubChem CID81440678
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Br)c(F)c1)N1CCCCCC1
InChIInChI=1S/C15H19BrFNO2/c16-12-6-5-11(9-13(12)17)14(10-15(19)20)18-7-3-1-2-4-8-18/h5-6,9,14H,1-4,7-8,10H2,(H,19,20)
InChIKeyUKJWHLYVWMIRLU-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 81440796
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114078048
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528121
3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
CID 64526745
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
CID 64528307
3-(2,5-difluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527801
3-(5-chloro-2-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114866811

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid (CID 81440678) is 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid is O=C(O)CC(c1ccc(Br)c(F)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid?
The InChIKey is UKJWHLYVWMIRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c16-12-6-5-11(9-13(12)17)14(10-15(19)20)18-7-3-1-2-4-8-18/h5-6,9,14H,1-4,7-8,10H2,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid?
3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid has a molecular weight of 344.22 g/mol, XLogP of 3.98, 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-(4-bromo-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 81440678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).