1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H14F4O4 — CID 103206671

IUPAC1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1cc(F)c(C(=O)CCOCC(F)(F)F)cc1OC
InChIInChI=1S/C13H14F4O4/c1-19-11-5-8(9(14)6-12(11)20-2)10(18)3-4-21-7-13(15,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyDQQPNOWOSZDAHN-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.99
Rot. Bonds7

About 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206671) has the molecular formula C13H14F4O4 and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206671
Molecular FormulaC13H14F4O4
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1cc(F)c(C(=O)CCOCC(F)(F)F)cc1OC
InChIInChI=1S/C13H14F4O4/c1-19-11-5-8(9(14)6-12(11)20-2)10(18)3-4-21-7-13(15,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyDQQPNOWOSZDAHN-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206752
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113230951
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206517
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103433078
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206700
1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206671) is 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is COc1cc(F)c(C(=O)CCOCC(F)(F)F)cc1OC.
What is the InChIKey of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is DQQPNOWOSZDAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O4/c1-19-11-5-8(9(14)6-12(11)20-2)10(18)3-4-21-7-13(15,16)17/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 310.24 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).