3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine

C12H14FNO — CID 141197335

IUPAC3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine
SMILESCCOC1=NCc2c(F)cccc2CC1
InChIInChI=1S/C12H14FNO/c1-2-15-12-7-6-9-4-3-5-11(13)10(9)8-14-12/h3-5H,2,6-8H2,1H3
InChIKeySXLANTYGVSQXJD-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.71
Rot. Bonds1

About 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine

3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine (PubChem CID 141197335) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine.

Molecular Properties

Compound Name3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine
PubChem CID141197335
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine
SMILESCCOC1=NCc2c(F)cccc2CC1
InChIInChI=1S/C12H14FNO/c1-2-15-12-7-6-9-4-3-5-11(13)10(9)8-14-12/h3-5H,2,6-8H2,1H3
InChIKeySXLANTYGVSQXJD-UHFFFAOYSA-N
XLogP2.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine?
The IUPAC name of 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine (CID 141197335) is 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine.
What is the SMILES notation for 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine?
The canonical SMILES for 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine is CCOC1=NCc2c(F)cccc2CC1.
What is the InChIKey of 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine?
The InChIKey is SXLANTYGVSQXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-2-15-12-7-6-9-4-3-5-11(13)10(9)8-14-12/h3-5H,2,6-8H2,1H3.
What are the key properties of 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine?
3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine has a molecular weight of 207.25 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-9-fluoro-4,5-dihydro-1H-2-benzazepine is sourced from PubChem (CID 141197335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).