4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one

C14H16F4O3 — CID 103473705

IUPAC4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
SMILESCOc1ccc(CCC(=O)COCC(F)(F)C(F)F)cc1
InChIInChI=1S/C14H16F4O3/c1-20-12-6-3-10(4-7-12)2-5-11(19)8-21-9-14(17,18)13(15)16/h3-4,6-7,13H,2,5,8-9H2,1H3
InChIKeySSKXFILJFQTXLV-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.11
Rot. Bonds9

About 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one

4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one (PubChem CID 103473705) has the molecular formula C14H16F4O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
PubChem CID103473705
Molecular FormulaC14H16F4O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
SMILESCOc1ccc(CCC(=O)COCC(F)(F)C(F)F)cc1
InChIInChI=1S/C14H16F4O3/c1-20-12-6-3-10(4-7-12)2-5-11(19)8-21-9-14(17,18)13(15)16/h3-4,6-7,13H,2,5,8-9H2,1H3
InChIKeySSKXFILJFQTXLV-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Anisylacetone
CID 61007
1-(p-Methoxyphenyl)-2-propanone
CID 31231
4-Methoxyphenylacetaldehyde
CID 79782
4,4'-Dimethoxydalbergione
CID 364106
2-Methyl-3-(p-methoxyphenyl)propanal
CID 64813
2,4-Butanedione, 1,1,1-trifluoro-4-(4-methoxyphenyl)-
CID 139903
1,1,1-Trifluoro-8-(4-biphenylyloxy)-2-octanone
CID 44341053
Methyl 8-((1,1'-biphenyl)-4-yloxy)-2-oxooctanoate
CID 44341045
Methyl 2-oxo-7-(4-phenylphenoxy)heptanoate
CID 44341243
3-(4-Ethoxyphenyl)-6-propylcyclohex-2-en-1-one
CID 2841181
Methyl 3-(4-methoxyphenyl)propanoate
CID 300018
(p-Ethoxyphenyl)-p-benzoquinone
CID 95786

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one (CID 103473705) is 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one is COc1ccc(CCC(=O)COCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
The InChIKey is SSKXFILJFQTXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O3/c1-20-12-6-3-10(4-7-12)2-5-11(19)8-21-9-14(17,18)13(15)16/h3-4,6-7,13H,2,5,8-9H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one has a molecular weight of 308.27 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one is sourced from PubChem (CID 103473705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).