1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one

C16H21F3O2 — CID 25059817

IUPAC1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one
SMILESCCCCCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-2-3-4-5-12-21-14-9-6-13(7-10-14)8-11-15(20)16(17,18)19/h6-7,9-10H,2-5,8,11-12H2,1H3
InChIKeyUOOMUFUVLSIOFF-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.71
Rot. Bonds9

About 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one

1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one (PubChem CID 25059817) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one
PubChem CID25059817
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one
SMILESCCCCCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-2-3-4-5-12-21-14-9-6-13(7-10-14)8-11-15(20)16(17,18)19/h6-7,9-10H,2-5,8,11-12H2,1H3
InChIKeyUOOMUFUVLSIOFF-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one (CID 25059817) is 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one is CCCCCCOc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one?
The InChIKey is UOOMUFUVLSIOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-2-3-4-5-12-21-14-9-6-13(7-10-14)8-11-15(20)16(17,18)19/h6-7,9-10H,2-5,8,11-12H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one?
1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one has a molecular weight of 302.34 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one is sourced from PubChem (CID 25059817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).