8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C13H17BrFNO — CID 83234979

IUPAC8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)NC1CCCOc2cc(Br)c(F)cc21
InChIInChI=1S/C13H17BrFNO/c1-8(2)16-12-4-3-5-17-13-7-10(14)11(15)6-9(12)13/h6-8,12,16H,3-5H2,1-2H3
InChIKeyGNUZRCHTPRHGFP-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.80
Rot. Bonds2

About 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 83234979) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID83234979
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)NC1CCCOc2cc(Br)c(F)cc21
InChIInChI=1S/C13H17BrFNO/c1-8(2)16-12-4-3-5-17-13-7-10(14)11(15)6-9(12)13/h6-8,12,16H,3-5H2,1-2H3
InChIKeyGNUZRCHTPRHGFP-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234816
N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine
CID 43512398
7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410630
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 115410725
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410623
9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512414
8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81398268
7-chloro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79982699
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
5-bromo-7,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 107100720
8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43783092
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 83234979) is 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC(C)NC1CCCOc2cc(Br)c(F)cc21.
What is the InChIKey of 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is GNUZRCHTPRHGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-8(2)16-12-4-3-5-17-13-7-10(14)11(15)6-9(12)13/h6-8,12,16H,3-5H2,1-2H3.
What are the key properties of 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 302.19 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 83234979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).