2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine

C12H18FN — CID 91015106

IUPAC2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine
SMILESCC1=CN=C(CC(C)(C)C)CC(F)=C1
InChIInChI=1S/C12H18FN/c1-9-5-10(13)6-11(14-8-9)7-12(2,3)4/h5,8H,6-7H2,1-4H3
InChIKeyMTRWTKLRBYIJAQ-UHFFFAOYSA-N
MW195.28 g/mol
LogP4.02
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine

2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine (PubChem CID 91015106) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine
PubChem CID91015106
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine
SMILESCC1=CN=C(CC(C)(C)C)CC(F)=C1
InChIInChI=1S/C12H18FN/c1-9-5-10(13)6-11(14-8-9)7-12(2,3)4/h5,8H,6-7H2,1-4H3
InChIKeyMTRWTKLRBYIJAQ-UHFFFAOYSA-N
XLogP4.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
3-methyl-N-[(1E,3Z)-3-methyl-2-(1,1,2-trifluoroethyl)penta-1,3-dienyl]hexan-2-imine
CID 123544900
4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole
CID 142825982
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
6-(3,3-dimethylbutyl)-3H-pyridin-3-ide;2-methylpropane;bis(vanadium);vanadium(2+)
CID 58055324
2,5-dimethyl-3-(2-methylpropyl)-3H-azepine
CID 67560504
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
2-tert-butyl-4-ethyl-3H-azepine
CID 90743305
N-[4-methyl-2-(2-methylpropyl)hexa-1,3-dienyl]butan-2-imine
CID 91514253
6-tert-butyl-2-methyl-3H-azepine
CID 123220382
2-tert-butyl-6-prop-1-en-2-yl-3H-azepine
CID 123666698
(E)-N,5-bis(ethenyl)-2,2,6,6-tetramethylnon-4-en-3-imine
CID 132061392

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine?
The IUPAC name of 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine (CID 91015106) is 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine is CC1=CN=C(CC(C)(C)C)CC(F)=C1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine?
The InChIKey is MTRWTKLRBYIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN/c1-9-5-10(13)6-11(14-8-9)7-12(2,3)4/h5,8H,6-7H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine?
2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine has a molecular weight of 195.28 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine is sourced from PubChem (CID 91015106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).