1-(butoxymethyl)-4-(trifluoromethyl)benzene

C12H15F3O — CID 91723335

IUPAC1-(butoxymethyl)-4-(trifluoromethyl)benzene
SMILESCCCCOCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O/c1-2-3-8-16-9-10-4-6-11(7-5-10)12(13,14)15/h4-7H,2-3,8-9H2,1H3
InChIKeySFIBIHXUQBZIOG-UHFFFAOYSA-N
MW232.25 g/mol
LogP4.02
Rot. Bonds5

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

1-(butoxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 91723335) has the molecular formula C12H15F3O and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-(butoxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(butoxymethyl)-4-(trifluoromethyl)benzene
PubChem CID91723335
Molecular FormulaC12H15F3O
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name1-(butoxymethyl)-4-(trifluoromethyl)benzene
SMILESCCCCOCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O/c1-2-3-8-16-9-10-4-6-11(7-5-10)12(13,14)15/h4-7H,2-3,8-9H2,1H3
InChIKeySFIBIHXUQBZIOG-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 54.02
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)benzene?
The IUPAC name of 1-(butoxymethyl)-4-(trifluoromethyl)benzene (CID 91723335) is 1-(butoxymethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(butoxymethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(butoxymethyl)-4-(trifluoromethyl)benzene is CCCCOCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(butoxymethyl)-4-(trifluoromethyl)benzene?
The InChIKey is SFIBIHXUQBZIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O/c1-2-3-8-16-9-10-4-6-11(7-5-10)12(13,14)15/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-(butoxymethyl)-4-(trifluoromethyl)benzene?
1-(butoxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 232.25 g/mol, XLogP of 4.02, 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)benzene is sourced from PubChem (CID 91723335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).