3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid

C13H16F2O3 — CID 117398967

IUPAC3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOCc1cc(F)c(CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C13H16F2O3/c1-13(2,12(16)17)6-8-4-11(15)9(7-18-3)5-10(8)14/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyNCASBISDPBSMTP-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.76
Rot. Bonds5

About 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid

3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117398967) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117398967
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOCc1cc(F)c(CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C13H16F2O3/c1-13(2,12(16)17)6-8-4-11(15)9(7-18-3)5-10(8)14/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyNCASBISDPBSMTP-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398966
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117395219
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769
3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117353387
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117398967) is 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid is COCc1cc(F)c(CC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is NCASBISDPBSMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-13(2,12(16)17)6-8-4-11(15)9(7-18-3)5-10(8)14/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 258.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117398967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).