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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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).