8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine

C10H14FN — CID 141457985

IUPAC8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine
SMILESFC1=CCC2CCCCNC2=C1
InChIInChI=1S/C10H14FN/c11-9-5-4-8-3-1-2-6-12-10(8)7-9/h5,7-8,12H,1-4,6H2
InChIKeyJCXCQAMLKJPBHJ-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.52
Rot. Bonds

About 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine

8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine (PubChem CID 141457985) has the molecular formula C10H14FN and a molecular weight of 167.23 g/mol. Its IUPAC name is 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine.

Molecular Properties

Compound Name8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine
PubChem CID141457985
Molecular FormulaC10H14FN
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine
SMILESFC1=CCC2CCCCNC2=C1
InChIInChI=1S/C10H14FN/c11-9-5-4-8-3-1-2-6-12-10(8)7-9/h5,7-8,12H,1-4,6H2
InChIKeyJCXCQAMLKJPBHJ-UHFFFAOYSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine with MolForge

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Launch Full Analysis

Related Compounds

Octahydro-1-benzazepine
CID 117704185
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
3-(5-Fluorocyclohepta-1,4,6-trien-1-yl)azepane
CID 123319465
N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
CID 146578963
(5S)-6-fluoro-5-methyl-N-propan-2-yl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
CID 164155149
(3R,5S)-3-fluoro-3,5-dimethyl-N-(2-methylpropyl)cyclohexen-1-amine
CID 173813968
(6R)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-indole
CID 176270974
2,3,4,5,5a,6-hexahydro-1H-1-benzazepine
CID 17799452
2-cyclohexyl-1H-azepine
CID 69900253
5,5-Dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine
CID 89346875
3-Methyl-6-(2-propylpentyl)-1,2-dihydropyridine
CID 130245173
(2S,7Z)-2,4,5-trimethyl-7-propylideneazepane
CID 139473394

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine?
The IUPAC name of 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine (CID 141457985) is 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine.
What is the SMILES notation for 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine?
The canonical SMILES for 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine is FC1=CCC2CCCCNC2=C1.
What is the InChIKey of 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine?
The InChIKey is JCXCQAMLKJPBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN/c11-9-5-4-8-3-1-2-6-12-10(8)7-9/h5,7-8,12H,1-4,6H2.
What are the key properties of 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine?
8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine has a molecular weight of 167.23 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2,3,4,5,5a,6-hexahydro-1H-1-benzazepine is sourced from PubChem (CID 141457985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).