1-(4-butylphenyl)-2,2,2-trifluoroethanone

C12H13F3O — CID 595109

IUPAC1-(4-butylphenyl)-2,2,2-trifluoroethanone
SMILESCCCCc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-2-3-4-9-5-7-10(8-6-9)11(16)12(13,14)15/h5-8H,2-4H2,1H3
InChIKeyXIVOMWSWGCFRNB-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-butylphenyl)-2,2,2-trifluoroethanone

1-(4-butylphenyl)-2,2,2-trifluoroethanone (PubChem CID 595109) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-butylphenyl)-2,2,2-trifluoroethanone
PubChem CID595109
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name1-(4-butylphenyl)-2,2,2-trifluoroethanone
SMILESCCCCc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-2-3-4-9-5-7-10(8-6-9)11(16)12(13,14)15/h5-8H,2-4H2,1H3
InChIKeyXIVOMWSWGCFRNB-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-butylphenyl)-2,2,2-trifluoroethanone (CID 595109) is 1-(4-butylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-butylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-butylphenyl)-2,2,2-trifluoroethanone is CCCCc1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is XIVOMWSWGCFRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-2-3-4-9-5-7-10(8-6-9)11(16)12(13,14)15/h5-8H,2-4H2,1H3.
What are the key properties of 1-(4-butylphenyl)-2,2,2-trifluoroethanone?
1-(4-butylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 230.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 595109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).