2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine

C11H14F3N — CID 145063672

IUPAC2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine
SMILESCC1=NC(C)=C(C)C=C(C(F)(F)F)C1C
InChIInChI=1S/C11H14F3N/c1-6-5-10(11(12,13)14)7(2)9(4)15-8(6)3/h5,7H,1-4H3
InChIKeyBZBKRKMHIRYTNP-UHFFFAOYSA-N
MW217.23 g/mol
LogP3.88
Rot. Bonds

About 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine

2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine (PubChem CID 145063672) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine
PubChem CID145063672
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine
SMILESCC1=NC(C)=C(C)C=C(C(F)(F)F)C1C
InChIInChI=1S/C11H14F3N/c1-6-5-10(11(12,13)14)7(2)9(4)15-8(6)3/h5,7H,1-4H3
InChIKeyBZBKRKMHIRYTNP-UHFFFAOYSA-N
XLogP3.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole
CID 69174235
N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine
CID 134301380
6-Ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydroquinoline
CID 143910935
2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine
CID 143911116
7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine
CID 163592512
2-Methyl-6-(trifluoromethyl)-4,4a-dihydroquinoline
CID 164090413
N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine
CID 166798108
5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine
CID 174203315
3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole
CID 153158858
N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 168972539
N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 168972577
7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
CID 172575394

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine?
The IUPAC name of 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine (CID 145063672) is 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine is CC1=NC(C)=C(C)C=C(C(F)(F)F)C1C.
What is the InChIKey of 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine?
The InChIKey is BZBKRKMHIRYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N/c1-6-5-10(11(12,13)14)7(2)9(4)15-8(6)3/h5,7H,1-4H3.
What are the key properties of 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine?
2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine has a molecular weight of 217.23 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 145063672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).