1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C14H16F4O3 — CID 103473738

IUPAC1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C14H16F4O3/c1-9-3-4-12(20-2)10(5-9)6-11(19)7-21-8-14(17,18)13(15)16/h3-5,13H,6-8H2,1-2H3
InChIKeyOBGWUPLIFXODEC-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.03
Rot. Bonds8

About 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 103473738) has the molecular formula C14H16F4O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID103473738
Molecular FormulaC14H16F4O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C14H16F4O3/c1-9-3-4-12(20-2)10(5-9)6-11(19)7-21-8-14(17,18)13(15)16/h3-5,13H,6-8H2,1-2H3
InChIKeyOBGWUPLIFXODEC-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.03
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

1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103474152
1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473795
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
1-(2-chloro-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473693
1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588701
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 112574712
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 65133136
1-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)propan-2-one
CID 62159649
1-(3,4-difluorophenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965782
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-one
CID 114965728

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 103473738) is 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is COc1ccc(C)cc1CC(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is OBGWUPLIFXODEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O3/c1-9-3-4-12(20-2)10(5-9)6-11(19)7-21-8-14(17,18)13(15)16/h3-5,13H,6-8H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 308.27 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 103473738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).