1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid

C13H15BrFNO2 — CID 115055656

IUPAC1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid
SMILESO=C(O)C1(F)CCCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15BrFNO2/c14-10-2-4-11(5-3-10)16-8-1-6-13(15,7-9-16)12(17)18/h2-5H,1,6-9H2,(H,17,18)
InChIKeyCYHNPYCOUHASNC-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.23
Rot. Bonds2

About 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid

1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid (PubChem CID 115055656) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid
PubChem CID115055656
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid
SMILESO=C(O)C1(F)CCCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15BrFNO2/c14-10-2-4-11(5-3-10)16-8-1-6-13(15,7-9-16)12(17)18/h2-5H,1,6-9H2,(H,17,18)
InChIKeyCYHNPYCOUHASNC-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid (CID 115055656) is 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid is O=C(O)C1(F)CCCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid?
The InChIKey is CYHNPYCOUHASNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-10-2-4-11(5-3-10)16-8-1-6-13(15,7-9-16)12(17)18/h2-5H,1,6-9H2,(H,17,18).
What are the key properties of 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid?
1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-fluoroazepane-4-carboxylic acid is sourced from PubChem (CID 115055656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).