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

C10H12FNO — CID 142006383

IUPAC7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine
SMILESNc1cc(F)cc2c1COCCC2
InChIInChI=1S/C10H12FNO/c11-8-4-7-2-1-3-13-6-9(7)10(12)5-8/h4-5H,1-3,6,12H2
InChIKeyJNUNLCMLKGEQEX-UHFFFAOYSA-N
MW181.21 g/mol
LogP1.87
Rot. Bonds

About 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine

7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine (PubChem CID 142006383) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine.

Molecular Properties

Compound Name7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine
PubChem CID142006383
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine
SMILESNc1cc(F)cc2c1COCCC2
InChIInChI=1S/C10H12FNO/c11-8-4-7-2-1-3-13-6-9(7)10(12)5-8/h4-5H,1-3,6,12H2
InChIKeyJNUNLCMLKGEQEX-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 82581890
1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
CID 165409737
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CID 11229132
6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-8-amine
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6-(1,1-difluoroethyl)-1,3-dihydro-2-benzofuran-4-amine
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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine?
The IUPAC name of 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine (CID 142006383) is 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine.
What is the SMILES notation for 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine?
The canonical SMILES for 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine is Nc1cc(F)cc2c1COCCC2.
What is the InChIKey of 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine?
The InChIKey is JNUNLCMLKGEQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO/c11-8-4-7-2-1-3-13-6-9(7)10(12)5-8/h4-5H,1-3,6,12H2.
What are the key properties of 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine?
7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine has a molecular weight of 181.21 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-9-amine is sourced from PubChem (CID 142006383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).