8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H14Br2FNO — CID 43772561

IUPAC8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESFc1ccc(NC2CCCOc3cc(Br)ccc32)c(Br)c1
InChIInChI=1S/C16H14Br2FNO/c17-10-3-5-12-14(2-1-7-21-16(12)8-10)20-15-6-4-11(19)9-13(15)18/h3-6,8-9,14,20H,1-2,7H2
InChIKeyPHXNEJDPYLPCED-UHFFFAOYSA-N
MW415.10 g/mol
LogP5.68
Rot. Bonds2

About 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43772561) has the molecular formula C16H14Br2FNO and a molecular weight of 415.10 g/mol. Its IUPAC name is 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43772561
Molecular FormulaC16H14Br2FNO
Molecular Weight415.10 g/mol
Exact Mass412.94
IUPAC Name8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESFc1ccc(NC2CCCOc3cc(Br)ccc32)c(Br)c1
InChIInChI=1S/C16H14Br2FNO/c17-10-3-5-12-14(2-1-7-21-16(12)8-10)20-15-6-4-11(19)9-13(15)18/h3-6,8-9,14,20H,1-2,7H2
InChIKeyPHXNEJDPYLPCED-UHFFFAOYSA-N
XLogP5.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.10
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
8-bromo-N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755767
8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43788821
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
CID 43762427
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773279
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 43119403
N-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315137
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
CID 79048051
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63360437

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43772561) is 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Fc1ccc(NC2CCCOc3cc(Br)ccc32)c(Br)c1.
What is the InChIKey of 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PHXNEJDPYLPCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2FNO/c17-10-3-5-12-14(2-1-7-21-16(12)8-10)20-15-6-4-11(19)9-13(15)18/h3-6,8-9,14,20H,1-2,7H2.
What are the key properties of 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 415.10 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43772561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).