9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C10H12FNO — CID 43153235

IUPAC9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2c(F)cccc21
InChIInChI=1S/C10H12FNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2
InChIKeyRABQNHWEZGFKCN-UHFFFAOYSA-N
MW181.21 g/mol
LogP2.00
Rot. Bonds

About 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43153235) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43153235
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2c(F)cccc21
InChIInChI=1S/C10H12FNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2
InChIKeyRABQNHWEZGFKCN-UHFFFAOYSA-N
XLogP2.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43153235) is 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is NC1CCCOc2c(F)cccc21.
What is the InChIKey of 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is RABQNHWEZGFKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2.
What are the key properties of 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 181.21 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43153235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).