1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane

C12H21F3 — CID 21027519

IUPAC1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane
SMILESCC1CC(C(F)(F)F)CCC1C(C)(C)C
InChIInChI=1S/C12H21F3/c1-8-7-9(12(13,14)15)5-6-10(8)11(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyVDBNFBUEAGUWMX-UHFFFAOYSA-N
MW222.29 g/mol
LogP4.65
Rot. Bonds

About 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane

1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane (PubChem CID 21027519) has the molecular formula C12H21F3 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane
PubChem CID21027519
Molecular FormulaC12H21F3
Molecular Weight222.29 g/mol
Exact Mass222.16
IUPAC Name1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane
SMILESCC1CC(C(F)(F)F)CCC1C(C)(C)C
InChIInChI=1S/C12H21F3/c1-8-7-9(12(13,14)15)5-6-10(8)11(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyVDBNFBUEAGUWMX-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane (CID 21027519) is 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane is CC1CC(C(F)(F)F)CCC1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane?
The InChIKey is VDBNFBUEAGUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3/c1-8-7-9(12(13,14)15)5-6-10(8)11(2,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane?
1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane has a molecular weight of 222.29 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-4-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 21027519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).