7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C11H13ClFNO2 — CID 82717073

IUPAC7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2cc(F)c(Cl)cc21
InChIInChI=1S/C11H13ClFNO2/c1-15-14-10-3-2-4-16-11-6-9(13)8(12)5-7(10)11/h5-6,10,14H,2-4H2,1H3
InChIKeyIZNAIYVCERMOSY-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.84
Rot. Bonds2

About 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 82717073) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID82717073
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2cc(F)c(Cl)cc21
InChIInChI=1S/C11H13ClFNO2/c1-15-14-10-3-2-4-16-11-6-9(13)8(12)5-7(10)11/h5-6,10,14H,2-4H2,1H3
InChIKeyIZNAIYVCERMOSY-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 82717073) is 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CONC1CCCOc2cc(F)c(Cl)cc21.
What is the InChIKey of 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is IZNAIYVCERMOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-15-14-10-3-2-4-16-11-6-9(13)8(12)5-7(10)11/h5-6,10,14H,2-4H2,1H3.
What are the key properties of 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 245.68 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 82717073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).