3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid

C10H9ClF2O4 — CID 65026377

IUPAC3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCOc1ccc(C(O)C(F)(F)C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClF2O4/c1-17-7-3-2-5(4-6(7)11)8(14)10(12,13)9(15)16/h2-4,8,14H,1H3,(H,15,16)
InChIKeyNFYXCXSBFYSSDA-UHFFFAOYSA-N
MW266.63 g/mol
LogP2.10
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid

3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 65026377) has the molecular formula C10H9ClF2O4 and a molecular weight of 266.63 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID65026377
Molecular FormulaC10H9ClF2O4
Molecular Weight266.63 g/mol
Exact Mass266.02
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCOc1ccc(C(O)C(F)(F)C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClF2O4/c1-17-7-3-2-5(4-6(7)11)8(14)10(12,13)9(15)16/h2-4,8,14H,1H3,(H,15,16)
InChIKeyNFYXCXSBFYSSDA-UHFFFAOYSA-N
XLogP2.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.63
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid (CID 65026377) is 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid is COc1ccc(C(O)C(F)(F)C(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is NFYXCXSBFYSSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O4/c1-17-7-3-2-5(4-6(7)11)8(14)10(12,13)9(15)16/h2-4,8,14H,1H3,(H,15,16).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 266.63 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 65026377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).