2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane

C8H12F3N — CID 130735541

IUPAC2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane
SMILESCN1CCCC2C1C2C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-12-4-2-3-5-6(7(5)12)8(9,10)11/h5-7H,2-4H2,1H3
InChIKeyKSMZPKJYQWZRRN-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.89
Rot. Bonds

About 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane

2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane (PubChem CID 130735541) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane
PubChem CID130735541
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Name2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane
SMILESCN1CCCC2C1C2C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-12-4-2-3-5-6(7(5)12)8(9,10)11/h5-7H,2-4H2,1H3
InChIKeyKSMZPKJYQWZRRN-UHFFFAOYSA-N
XLogP1.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane?
The IUPAC name of 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane (CID 130735541) is 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane?
The canonical SMILES for 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane is CN1CCCC2C1C2C(F)(F)F.
What is the InChIKey of 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane?
The InChIKey is KSMZPKJYQWZRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N/c1-12-4-2-3-5-6(7(5)12)8(9,10)11/h5-7H,2-4H2,1H3.
What are the key properties of 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane?
2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane has a molecular weight of 179.18 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 130735541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).