9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid

C11H12FNO2 — CID 82395177

IUPAC9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1CCNc2c(F)cccc2C1
InChIInChI=1S/C11H12FNO2/c12-9-3-1-2-7-6-8(11(14)15)4-5-13-10(7)9/h1-3,8,13H,4-6H2,(H,14,15)
InChIKeyRBCMMNKIYURFDT-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.88
Rot. Bonds1

About 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid

9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid (PubChem CID 82395177) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
PubChem CID82395177
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1CCNc2c(F)cccc2C1
InChIInChI=1S/C11H12FNO2/c12-9-3-1-2-7-6-8(11(14)15)4-5-13-10(7)9/h1-3,8,13H,4-6H2,(H,14,15)
InChIKeyRBCMMNKIYURFDT-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid (CID 82395177) is 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid is O=C(O)C1CCNc2c(F)cccc2C1.
What is the InChIKey of 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
The InChIKey is RBCMMNKIYURFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c12-9-3-1-2-7-6-8(11(14)15)4-5-13-10(7)9/h1-3,8,13H,4-6H2,(H,14,15).
What are the key properties of 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid?
9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid has a molecular weight of 209.22 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 82395177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).