3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid

C10H9F2IO3 — CID 134622013

IUPAC3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC(F)F)c(I)c1
InChIInChI=1S/C10H9F2IO3/c11-10(12)16-8-3-1-6(5-7(8)13)2-4-9(14)15/h1,3,5,10H,2,4H2,(H,14,15)
InChIKeyFPCHFTUSBDXYGO-UHFFFAOYSA-N
MW342.08 g/mol
LogP2.91
Rot. Bonds5

About 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid

3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid (PubChem CID 134622013) has the molecular formula C10H9F2IO3 and a molecular weight of 342.08 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid
PubChem CID134622013
Molecular FormulaC10H9F2IO3
Molecular Weight342.08 g/mol
Exact Mass341.96
IUPAC Name3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC(F)F)c(I)c1
InChIInChI=1S/C10H9F2IO3/c11-10(12)16-8-3-1-6(5-7(8)13)2-4-9(14)15/h1,3,5,10H,2,4H2,(H,14,15)
InChIKeyFPCHFTUSBDXYGO-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid
CID 134656553
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
3-(4-amino-3-iodophenyl)propanoic acid
CID 11369803
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
1-[4-(difluoromethoxy)-3-iodophenyl]propan-1-one
CID 118813012
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
3-[4-(2-chloroethoxy)-3-iodophenyl]propanoyl chloride
CID 156790203
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid (CID 134622013) is 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid is O=C(O)CCc1ccc(OC(F)F)c(I)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid?
The InChIKey is FPCHFTUSBDXYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IO3/c11-10(12)16-8-3-1-6(5-7(8)13)2-4-9(14)15/h1,3,5,10H,2,4H2,(H,14,15).
What are the key properties of 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid?
3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid has a molecular weight of 342.08 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid is sourced from PubChem (CID 134622013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).