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

C11H6F5NO4 — CID 119018536

IUPAC2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H6F5NO4/c12-10(13)20-8-3-6(21-11(14,15)16)1-5(2-9(18)19)7(8)4-17/h1,3,10H,2H2,(H,18,19)
InChIKeyNOSWWZUOFKSPHY-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.69
Rot. Bonds5

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

2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 119018536) has the molecular formula C11H6F5NO4 and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
PubChem CID119018536
Molecular FormulaC11H6F5NO4
Molecular Weight311.16 g/mol
Exact Mass311.02
IUPAC Name2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H6F5NO4/c12-10(13)20-8-3-6(21-11(14,15)16)1-5(2-9(18)19)7(8)4-17/h1,3,10H,2H2,(H,18,19)
InChIKeyNOSWWZUOFKSPHY-UHFFFAOYSA-N
XLogP2.69
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
CID 118996135
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917
3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 134653931
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
CID 134640446

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid (CID 119018536) is 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid is N#Cc1c(CC(=O)O)cc(OC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is NOSWWZUOFKSPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO4/c12-10(13)20-8-3-6(21-11(14,15)16)1-5(2-9(18)19)7(8)4-17/h1,3,10H,2H2,(H,18,19).
What are the key properties of 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 311.16 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 119018536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).