9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid

C11H10FNO2 — CID 91461318

IUPAC9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESO=C(O)C1=CN=CCC2C(F)=CC=CC12
InChIInChI=1S/C11H10FNO2/c12-10-3-1-2-7-8(10)4-5-13-6-9(7)11(14)15/h1-3,5-8H,4H2,(H,14,15)
InChIKeySIKZARJLZQRTHI-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.09
Rot. Bonds1

About 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid

9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid (PubChem CID 91461318) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid
PubChem CID91461318
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESO=C(O)C1=CN=CCC2C(F)=CC=CC12
InChIInChI=1S/C11H10FNO2/c12-10-3-1-2-7-8(10)4-5-13-6-9(7)11(14)15/h1-3,5-8H,4H2,(H,14,15)
InChIKeySIKZARJLZQRTHI-UHFFFAOYSA-N
XLogP2.09
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid?
The IUPAC name of 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid (CID 91461318) is 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid.
What is the SMILES notation for 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid?
The canonical SMILES for 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid is O=C(O)C1=CN=CCC2C(F)=CC=CC12.
What is the InChIKey of 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid?
The InChIKey is SIKZARJLZQRTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-10-3-1-2-7-8(10)4-5-13-6-9(7)11(14)15/h1-3,5-8H,4H2,(H,14,15).
What are the key properties of 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid?
9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid has a molecular weight of 207.20 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid is sourced from PubChem (CID 91461318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).