4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid

C13H16F2O5 — CID 28745556

IUPAC4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(F)(F)CCC(=O)O)c(OC)c1
InChIInChI=1S/C13H16F2O5/c1-18-8-6-9(19-2)12(10(7-8)20-3)13(14,15)5-4-11(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyGFWHSSNHZKAUGU-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.67
Rot. Bonds7

About 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid

4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid (PubChem CID 28745556) has the molecular formula C13H16F2O5 and a molecular weight of 290.26 g/mol. Its IUPAC name is 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
PubChem CID28745556
Molecular FormulaC13H16F2O5
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(F)(F)CCC(=O)O)c(OC)c1
InChIInChI=1S/C13H16F2O5/c1-18-8-6-9(19-2)12(10(7-8)20-3)13(14,15)5-4-11(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyGFWHSSNHZKAUGU-UHFFFAOYSA-N
XLogP2.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-difluoroethyl)-1,3,5-trimethoxybenzene
CID 116841570
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 116838454
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 70548367
methyl 2-methyl-2-(2,4,6-trimethoxyphenyl)propanoate
CID 116963092
(4S)-4-amino-5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoic acid
CID 27282578
4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid
CID 68841410
3-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84807388
3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid
CID 175364202

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid?
The IUPAC name of 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid (CID 28745556) is 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid is COc1cc(OC)c(C(F)(F)CCC(=O)O)c(OC)c1.
What is the InChIKey of 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid?
The InChIKey is GFWHSSNHZKAUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O5/c1-18-8-6-9(19-2)12(10(7-8)20-3)13(14,15)5-4-11(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid?
4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid has a molecular weight of 290.26 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid is sourced from PubChem (CID 28745556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).