3-propan-2-yl-7-(trifluoromethyl)-4H-azepine

C10H12F3N — CID 90882163

IUPAC3-propan-2-yl-7-(trifluoromethyl)-4H-azepine
SMILESCC(C)C1=CN=C(C(F)(F)F)C=CC1
InChIInChI=1S/C10H12F3N/c1-7(2)8-4-3-5-9(14-6-8)10(11,12)13/h3,5-7H,4H2,1-2H3
InChIKeyFYNGNEHVNOXOKJ-UHFFFAOYSA-N
MW203.21 g/mol
LogP3.49
Rot. Bonds1

About 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine

3-propan-2-yl-7-(trifluoromethyl)-4H-azepine (PubChem CID 90882163) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name3-propan-2-yl-7-(trifluoromethyl)-4H-azepine
PubChem CID90882163
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name3-propan-2-yl-7-(trifluoromethyl)-4H-azepine
SMILESCC(C)C1=CN=C(C(F)(F)F)C=CC1
InChIInChI=1S/C10H12F3N/c1-7(2)8-4-3-5-9(14-6-8)10(11,12)13/h3,5-7H,4H2,1-2H3
InChIKeyFYNGNEHVNOXOKJ-UHFFFAOYSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
CID 123328657
(2Z,7Z)-3-methyl-9-(trifluoromethyl)-5,6-dihydro-4H-azonine
CID 135292598
4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
CID 137474084
4-propan-2-yl-7-(trifluoromethyl)-2H-azepine
CID 139297391
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
3-ethyl-6-methyl-7-(trifluoromethyl)-4H-azepine
CID 156338583
(4E)-N,2-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine
CID 156851943
1,1-difluoro-4-methyl-N-[(E)-prop-1-enyl]pent-3-en-2-imine
CID 162620455
(E)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-1,1,1-trifluoropent-3-en-2-imine
CID 163732423
6-fluoro-3,7-dimethyl-4H-azepine
CID 166836669
(E)-N-ethenyl-1,1,1-trifluoro-2,5,6-trimethyloct-2-en-4-imine
CID 166907528
1,1-difluoro-N-[(E)-2-methylhex-1-enyl]hex-3-en-2-imine
CID 166907556

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine?
The IUPAC name of 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine (CID 90882163) is 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine is CC(C)C1=CN=C(C(F)(F)F)C=CC1.
What is the InChIKey of 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine?
The InChIKey is FYNGNEHVNOXOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N/c1-7(2)8-4-3-5-9(14-6-8)10(11,12)13/h3,5-7H,4H2,1-2H3.
What are the key properties of 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine?
3-propan-2-yl-7-(trifluoromethyl)-4H-azepine has a molecular weight of 203.21 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 90882163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).