(4S)-4-fluoro-4,5-dihydro-3H-azepine

C6H8FN — CID 122433696

IUPAC(4S)-4-fluoro-4,5-dihydro-3H-azepine
SMILESF[C@H]1CC=CN=CC1
InChIInChI=1S/C6H8FN/c7-6-2-1-4-8-5-3-6/h1,4-6H,2-3H2/t6-/m0/s1
InChIKeyLBBDSNDGBZWDCG-LURJTMIESA-N
MW113.13 g/mol
LogP1.70
Rot. Bonds

About (4S)-4-fluoro-4,5-dihydro-3H-azepine

(4S)-4-fluoro-4,5-dihydro-3H-azepine (PubChem CID 122433696) has the molecular formula C6H8FN and a molecular weight of 113.13 g/mol. Its IUPAC name is (4S)-4-fluoro-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name(4S)-4-fluoro-4,5-dihydro-3H-azepine
PubChem CID122433696
Molecular FormulaC6H8FN
Molecular Weight113.13 g/mol
Exact Mass113.06
IUPAC Name(4S)-4-fluoro-4,5-dihydro-3H-azepine
SMILESF[C@H]1CC=CN=CC1
InChIInChI=1S/C6H8FN/c7-6-2-1-4-8-5-3-6/h1,4-6H,2-3H2/t6-/m0/s1
InChIKeyLBBDSNDGBZWDCG-LURJTMIESA-N
XLogP1.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.13
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5-dihydro-3H-azepine
CID 57772558
3-Fluoro-3,4-dihydropyridine
CID 143973155
4-Fluoro-3,4-dihydropyridine
CID 150793545
2-(Fluoromethyl)-3,4-dihydropyridine
CID 166907541
3,3,3-trifluoro-N-[(Z)-pent-1-enyl]propan-1-imine
CID 169603580
3-(trifluoromethyl)-4,5-dihydro-3H-azepine
CID 142991420
N-[(Z)-but-1-enyl]-2-fluoroethanimine
CID 142996602
N-[(Z)-but-1-enyl]-3,3,3-trifluoropropan-1-imine
CID 143103163
N-pent-1-enylpentan-1-imine
CID 53963202
(7Z)-3,4,5,6-tetrahydroazocine
CID 91267839
3,4,5,6-Tetrahydroazocine
CID 123457173
N-hex-1-enylbutan-1-imine
CID 123721135

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4,5-dihydro-3H-azepine?
The IUPAC name of (4S)-4-fluoro-4,5-dihydro-3H-azepine (CID 122433696) is (4S)-4-fluoro-4,5-dihydro-3H-azepine.
What is the SMILES notation for (4S)-4-fluoro-4,5-dihydro-3H-azepine?
The canonical SMILES for (4S)-4-fluoro-4,5-dihydro-3H-azepine is F[C@H]1CC=CN=CC1.
What is the InChIKey of (4S)-4-fluoro-4,5-dihydro-3H-azepine?
The InChIKey is LBBDSNDGBZWDCG-LURJTMIESA-N. The full InChI is InChI=1S/C6H8FN/c7-6-2-1-4-8-5-3-6/h1,4-6H,2-3H2/t6-/m0/s1.
What are the key properties of (4S)-4-fluoro-4,5-dihydro-3H-azepine?
(4S)-4-fluoro-4,5-dihydro-3H-azepine has a molecular weight of 113.13 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-4,5-dihydro-3H-azepine is sourced from PubChem (CID 122433696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).