1-butoxy-3-(trifluoromethyl)benzene

C11H13F3O — CID 11275995

IUPAC1-butoxy-3-(trifluoromethyl)benzene
SMILESCCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3O/c1-2-3-7-15-10-6-4-5-9(8-10)11(12,13)14/h4-6,8H,2-3,7H2,1H3
InChIKeyYMQZCIZZQXIVCX-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.88
Rot. Bonds4

About 1-butoxy-3-(trifluoromethyl)benzene

1-butoxy-3-(trifluoromethyl)benzene (PubChem CID 11275995) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-butoxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butoxy-3-(trifluoromethyl)benzene
PubChem CID11275995
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-butoxy-3-(trifluoromethyl)benzene
SMILESCCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3O/c1-2-3-7-15-10-6-4-5-9(8-10)11(12,13)14/h4-6,8H,2-3,7H2,1H3
InChIKeyYMQZCIZZQXIVCX-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.88
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-butoxy-3-(trifluoromethyl)benzene?
The IUPAC name of 1-butoxy-3-(trifluoromethyl)benzene (CID 11275995) is 1-butoxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-butoxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-butoxy-3-(trifluoromethyl)benzene is CCCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-butoxy-3-(trifluoromethyl)benzene?
The InChIKey is YMQZCIZZQXIVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-2-3-7-15-10-6-4-5-9(8-10)11(12,13)14/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-butoxy-3-(trifluoromethyl)benzene?
1-butoxy-3-(trifluoromethyl)benzene has a molecular weight of 218.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 11275995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).