5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid

C13H15F3O4 — CID 62866050

IUPAC5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
SMILESCOc1cc(F)c(C(F)(F)CCCC(=O)O)cc1OC
InChIInChI=1S/C13H15F3O4/c1-19-10-6-8(9(14)7-11(10)20-2)13(15,16)5-3-4-12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyGXOWRCKTLSNPKR-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.19
Rot. Bonds7

About 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid

5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid (PubChem CID 62866050) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
PubChem CID62866050
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
SMILESCOc1cc(F)c(C(F)(F)CCCC(=O)O)cc1OC
InChIInChI=1S/C13H15F3O4/c1-19-10-6-8(9(14)7-11(10)20-2)13(15,16)5-3-4-12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyGXOWRCKTLSNPKR-UHFFFAOYSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
CID 103303093
4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
CID 103303089
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687
4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 116838454
4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28745556
4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676
4-(2-chloro-3-fluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117411352
2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid
CID 117484005
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
CID 79830501
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
CID 103394885

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid?
The IUPAC name of 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid (CID 62866050) is 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid.
What is the SMILES notation for 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid?
The canonical SMILES for 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid is COc1cc(F)c(C(F)(F)CCCC(=O)O)cc1OC.
What is the InChIKey of 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid?
The InChIKey is GXOWRCKTLSNPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-19-10-6-8(9(14)7-11(10)20-2)13(15,16)5-3-4-12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid?
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid has a molecular weight of 292.25 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid is sourced from PubChem (CID 62866050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).