2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine

C12H21F2N — CID 70830853

IUPAC2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCNC1CC2CC(C1C(F)F)C2(C)C
InChIInChI=1S/C12H21F2N/c1-4-15-9-6-7-5-8(12(7,2)3)10(9)11(13)14/h7-11,15H,4-6H2,1-3H3
InChIKeyLBXJVGCHKUIBJT-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.91
Rot. Bonds3

About 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine

2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 70830853) has the molecular formula C12H21F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID70830853
Molecular FormulaC12H21F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCNC1CC2CC(C1C(F)F)C2(C)C
InChIInChI=1S/C12H21F2N/c1-4-15-9-6-7-5-8(12(7,2)3)10(9)11(13)14/h7-11,15H,4-6H2,1-3H3
InChIKeyLBXJVGCHKUIBJT-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (CID 70830853) is 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine is CCNC1CC2CC(C1C(F)F)C2(C)C.
What is the InChIKey of 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is LBXJVGCHKUIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N/c1-4-15-9-6-7-5-8(12(7,2)3)10(9)11(13)14/h7-11,15H,4-6H2,1-3H3.
What are the key properties of 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 217.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 70830853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).