2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane

C16H27F3 — CID 123399690

IUPAC2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane
SMILESCCC1C(C(C)(C)C)C2C(CC1C(F)(F)F)C2(C)C
InChIInChI=1S/C16H27F3/c1-7-9-10(16(17,18)19)8-11-13(15(11,5)6)12(9)14(2,3)4/h9-13H,7-8H2,1-6H3
InChIKeyQGYWPFHPHNFCLV-UHFFFAOYSA-N
MW276.39 g/mol
LogP5.53
Rot. Bonds1

About 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane

2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane (PubChem CID 123399690) has the molecular formula C16H27F3 and a molecular weight of 276.39 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane
PubChem CID123399690
Molecular FormulaC16H27F3
Molecular Weight276.39 g/mol
Exact Mass276.21
IUPAC Name2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane
SMILESCCC1C(C(C)(C)C)C2C(CC1C(F)(F)F)C2(C)C
InChIInChI=1S/C16H27F3/c1-7-9-10(16(17,18)19)8-11-13(15(11,5)6)12(9)14(2,3)4/h9-13H,7-8H2,1-6H3
InChIKeyQGYWPFHPHNFCLV-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.39
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane?
The IUPAC name of 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane (CID 123399690) is 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane.
What is the SMILES notation for 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane?
The canonical SMILES for 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane is CCC1C(C(C)(C)C)C2C(CC1C(F)(F)F)C2(C)C.
What is the InChIKey of 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane?
The InChIKey is QGYWPFHPHNFCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3/c1-7-9-10(16(17,18)19)8-11-13(15(11,5)6)12(9)14(2,3)4/h9-13H,7-8H2,1-6H3.
What are the key properties of 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane?
2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane has a molecular weight of 276.39 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethyl-7,7-dimethyl-4-(trifluoromethyl)bicyclo[4.1.0]heptane is sourced from PubChem (CID 123399690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).