2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid

C10H6F3NO3 — CID 119017382

IUPAC2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(F)cc1OC(F)F
InChIInChI=1S/C10H6F3NO3/c11-6-1-5(2-9(15)16)7(4-14)8(3-6)17-10(12)13/h1,3,10H,2H2,(H,15,16)
InChIKeyLHLKSINHENTSTF-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.93
Rot. Bonds4

About 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid

2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid (PubChem CID 119017382) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
PubChem CID119017382
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Name2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(F)cc1OC(F)F
InChIInChI=1S/C10H6F3NO3/c11-6-1-5(2-9(15)16)7(4-14)8(3-6)17-10(12)13/h1,3,10H,2H2,(H,15,16)
InChIKeyLHLKSINHENTSTF-UHFFFAOYSA-N
XLogP1.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
2-[2-(chloromethyl)-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 171021492
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
2-(3-amino-2-cyano-5-fluorophenyl)acetic acid
CID 171010790
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
CID 118996135
2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
CID 171022441
2-(chloromethyl)-6-(difluoromethoxy)-4-fluorobenzoic acid
CID 171022135
methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
CID 134613527
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
CID 119008884
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid (CID 119017382) is 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid is N#Cc1c(CC(=O)O)cc(F)cc1OC(F)F.
What is the InChIKey of 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
The InChIKey is LHLKSINHENTSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c11-6-1-5(2-9(15)16)7(4-14)8(3-6)17-10(12)13/h1,3,10H,2H2,(H,15,16).
What are the key properties of 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid?
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid has a molecular weight of 245.16 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid is sourced from PubChem (CID 119017382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).