6-fluoro-3,4,4-trimethylazepine

C9H12FN — CID 142596710

IUPAC6-fluoro-3,4,4-trimethylazepine
SMILESCC1=CN=CC(F)=CC1(C)C
InChIInChI=1S/C9H12FN/c1-7-5-11-6-8(10)4-9(7,2)3/h4-6H,1-3H3
InChIKeyFBFBHEJSRZXXKU-UHFFFAOYSA-N
MW153.20 g/mol
LogP2.85
Rot. Bonds

About 6-fluoro-3,4,4-trimethylazepine

6-fluoro-3,4,4-trimethylazepine (PubChem CID 142596710) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is 6-fluoro-3,4,4-trimethylazepine.

Molecular Properties

Compound Name6-fluoro-3,4,4-trimethylazepine
PubChem CID142596710
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name6-fluoro-3,4,4-trimethylazepine
SMILESCC1=CN=CC(F)=CC1(C)C
InChIInChI=1S/C9H12FN/c1-7-5-11-6-8(10)4-9(7,2)3/h4-6H,1-3H3
InChIKeyFBFBHEJSRZXXKU-UHFFFAOYSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-6-(trifluoromethyl)-4H-azepine
CID 138629228
3-fluoro-6-propan-2-yl-4H-azepine
CID 167012471
(Z)-2-fluoro-N-[(E)-2-methylbut-1-enyl]pent-2-en-1-imine
CID 167149871
3,6-ditert-butyl-4H-azepine
CID 14927387
6-tert-butyl-3-(trifluoromethyl)-4H-azepine
CID 162562451
5-tert-butyl-3H-pyridin-3-ide;yttrium
CID 59698764
4-Ethyl-4-methylazepine
CID 123458207
3,6-dimethyl-4H-azepine
CID 123741598
3-methyl-6-propan-2-yl-4H-azepine
CID 124185115
4,4,5-Trimethylazepine
CID 137453587
3-tert-butyl-4H-azepine
CID 144395952
6-Tert-butyl-4,4-dimethylazepine
CID 146415614

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,4,4-trimethylazepine?
The IUPAC name of 6-fluoro-3,4,4-trimethylazepine (CID 142596710) is 6-fluoro-3,4,4-trimethylazepine.
What is the SMILES notation for 6-fluoro-3,4,4-trimethylazepine?
The canonical SMILES for 6-fluoro-3,4,4-trimethylazepine is CC1=CN=CC(F)=CC1(C)C.
What is the InChIKey of 6-fluoro-3,4,4-trimethylazepine?
The InChIKey is FBFBHEJSRZXXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN/c1-7-5-11-6-8(10)4-9(7,2)3/h4-6H,1-3H3.
What are the key properties of 6-fluoro-3,4,4-trimethylazepine?
6-fluoro-3,4,4-trimethylazepine has a molecular weight of 153.20 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,4,4-trimethylazepine is sourced from PubChem (CID 142596710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).