3-methyl-3-(trifluoromethyl)azepine

C8H8F3N — CID 162585741

IUPAC3-methyl-3-(trifluoromethyl)azepine
SMILESCC1(C(F)(F)F)C=CC=CN=C1
InChIInChI=1S/C8H8F3N/c1-7(8(9,10)11)4-2-3-5-12-6-7/h2-6H,1H3
InChIKeyRPGUZBZVENTJMK-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.71
Rot. Bonds

About 3-methyl-3-(trifluoromethyl)azepine

3-methyl-3-(trifluoromethyl)azepine (PubChem CID 162585741) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-methyl-3-(trifluoromethyl)azepine.

Molecular Properties

Compound Name3-methyl-3-(trifluoromethyl)azepine
PubChem CID162585741
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name3-methyl-3-(trifluoromethyl)azepine
SMILESCC1(C(F)(F)F)C=CC=CN=C1
InChIInChI=1S/C8H8F3N/c1-7(8(9,10)11)4-2-3-5-12-6-7/h2-6H,1H3
InChIKeyRPGUZBZVENTJMK-UHFFFAOYSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(trifluoromethyl)azepine?
The IUPAC name of 3-methyl-3-(trifluoromethyl)azepine (CID 162585741) is 3-methyl-3-(trifluoromethyl)azepine.
What is the SMILES notation for 3-methyl-3-(trifluoromethyl)azepine?
The canonical SMILES for 3-methyl-3-(trifluoromethyl)azepine is CC1(C(F)(F)F)C=CC=CN=C1.
What is the InChIKey of 3-methyl-3-(trifluoromethyl)azepine?
The InChIKey is RPGUZBZVENTJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c1-7(8(9,10)11)4-2-3-5-12-6-7/h2-6H,1H3.
What are the key properties of 3-methyl-3-(trifluoromethyl)azepine?
3-methyl-3-(trifluoromethyl)azepine has a molecular weight of 175.15 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(trifluoromethyl)azepine is sourced from PubChem (CID 162585741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).