1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene

C13H17F3O — CID 91723334

IUPAC1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene
SMILESCC(C)CCOCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3O/c1-10(2)7-8-17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,10H,7-9H2,1-2H3
InChIKeyVCIXWPJPPRZNKR-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.27
Rot. Bonds5

About 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene

1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene (PubChem CID 91723334) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene
PubChem CID91723334
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene
SMILESCC(C)CCOCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3O/c1-10(2)7-8-17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,10H,7-9H2,1-2H3
InChIKeyVCIXWPJPPRZNKR-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.27
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-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene (CID 91723334) is 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene is CC(C)CCOCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene?
The InChIKey is VCIXWPJPPRZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-10(2)7-8-17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene?
1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 91723334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).