1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane

C12H21F3O — CID 155200980

IUPAC1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane
SMILESCCCCOCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O/c1-2-3-8-16-9-10-4-6-11(7-5-10)12(13,14)15/h10-11H,2-9H2,1H3
InChIKeySQKPYKBITQTVKL-UHFFFAOYSA-N
MW238.29 g/mol
LogP4.17
Rot. Bonds5

About 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane

1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane (PubChem CID 155200980) has the molecular formula C12H21F3O and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane
PubChem CID155200980
Molecular FormulaC12H21F3O
Molecular Weight238.29 g/mol
Exact Mass238.15
IUPAC Name1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane
SMILESCCCCOCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O/c1-2-3-8-16-9-10-4-6-11(7-5-10)12(13,14)15/h10-11H,2-9H2,1H3
InChIKeySQKPYKBITQTVKL-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane (CID 155200980) is 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane is CCCCOCC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane?
The InChIKey is SQKPYKBITQTVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O/c1-2-3-8-16-9-10-4-6-11(7-5-10)12(13,14)15/h10-11H,2-9H2,1H3.
What are the key properties of 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane?
1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane has a molecular weight of 238.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-4-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 155200980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).