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

C11H13BrFNO — CID 43512582

IUPAC9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCNC1CCCOc2c(Br)cc(F)cc21
InChIInChI=1S/C11H13BrFNO/c1-14-10-3-2-4-15-11-8(10)5-7(13)6-9(11)12/h5-6,10,14H,2-4H2,1H3
InChIKeyPDDMLTRVTYCUPX-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.02
Rot. Bonds1

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

9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512582) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512582
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCNC1CCCOc2c(Br)cc(F)cc21
InChIInChI=1S/C11H13BrFNO/c1-14-10-3-2-4-15-11-8(10)5-7(13)6-9(11)12/h5-6,10,14H,2-4H2,1H3
InChIKeyPDDMLTRVTYCUPX-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512582) is 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CNC1CCCOc2c(Br)cc(F)cc21.
What is the InChIKey of 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PDDMLTRVTYCUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-14-10-3-2-4-15-11-8(10)5-7(13)6-9(11)12/h5-6,10,14H,2-4H2,1H3.
What are the key properties of 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 274.13 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).