2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid

C12H12F2O4 — CID 87484942

IUPAC2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
SMILESC[C@]1(COc2c(CC(=O)O)ccc(F)c2F)CO1
InChIInChI=1S/C12H12F2O4/c1-12(6-18-12)5-17-11-7(4-9(15)16)2-3-8(13)10(11)14/h2-3H,4-6H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyZDGMOECSKYFTIN-LBPRGKRZSA-N
MW258.22 g/mol
LogP1.76
Rot. Bonds5

About 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid

2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid (PubChem CID 87484942) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
PubChem CID87484942
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
SMILESC[C@]1(COc2c(CC(=O)O)ccc(F)c2F)CO1
InChIInChI=1S/C12H12F2O4/c1-12(6-18-12)5-17-11-7(4-9(15)16)2-3-8(13)10(11)14/h2-3H,4-6H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyZDGMOECSKYFTIN-LBPRGKRZSA-N
XLogP1.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid (CID 87484942) is 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid is C[C@]1(COc2c(CC(=O)O)ccc(F)c2F)CO1.
What is the InChIKey of 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
The InChIKey is ZDGMOECSKYFTIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-12(6-18-12)5-17-11-7(4-9(15)16)2-3-8(13)10(11)14/h2-3H,4-6H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid?
2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid has a molecular weight of 258.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-difluoro-2-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 87484942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).