1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane

C9H15F3O — CID 21137277

IUPAC1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC1CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C9H15F3O/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyTVDYTGXGKAQBSF-UHFFFAOYSA-N
MW196.21 g/mol
LogP3.14
Rot. Bonds2

About 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane

1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane (PubChem CID 21137277) has the molecular formula C9H15F3O and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane
PubChem CID21137277
Molecular FormulaC9H15F3O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC1CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C9H15F3O/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyTVDYTGXGKAQBSF-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane (CID 21137277) is 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane is CC1CCC(OCC(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane?
The InChIKey is TVDYTGXGKAQBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h7-8H,2-6H2,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane?
1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane has a molecular weight of 196.21 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane is sourced from PubChem (CID 21137277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).