1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane

C13H23F3O — CID 155200986

IUPAC1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane
SMILESCCC(C)COCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H23F3O/c1-3-10(2)8-17-9-11-4-6-12(7-5-11)13(14,15)16/h10-12H,3-9H2,1-2H3
InChIKeyHBMVAIOPYJLSOS-UHFFFAOYSA-N
MW252.32 g/mol
LogP4.42
Rot. Bonds5

About 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane

1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane (PubChem CID 155200986) has the molecular formula C13H23F3O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane
PubChem CID155200986
Molecular FormulaC13H23F3O
Molecular Weight252.32 g/mol
Exact Mass252.17
IUPAC Name1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane
SMILESCCC(C)COCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H23F3O/c1-3-10(2)8-17-9-11-4-6-12(7-5-11)13(14,15)16/h10-12H,3-9H2,1-2H3
InChIKeyHBMVAIOPYJLSOS-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane (CID 155200986) is 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane is CCC(C)COCC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane?
The InChIKey is HBMVAIOPYJLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O/c1-3-10(2)8-17-9-11-4-6-12(7-5-11)13(14,15)16/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane?
1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane has a molecular weight of 252.32 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 155200986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).