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

C11H6F5NO3 — CID 118996135

IUPAC2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H6F5NO3/c12-10(13)20-6-1-5(2-9(18)19)7(4-17)8(3-6)11(14,15)16/h1,3,10H,2H2,(H,18,19)
InChIKeyBNMMLMSTMWWZEC-UHFFFAOYSA-N
MW295.16 g/mol
LogP2.81
Rot. Bonds4

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

2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 118996135) has the molecular formula C11H6F5NO3 and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID118996135
Molecular FormulaC11H6F5NO3
Molecular Weight295.16 g/mol
Exact Mass295.03
IUPAC Name2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H6F5NO3/c12-10(13)20-6-1-5(2-9(18)19)7(4-17)8(3-6)11(14,15)16/h1,3,10H,2H2,(H,18,19)
InChIKeyBNMMLMSTMWWZEC-UHFFFAOYSA-N
XLogP2.81
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 52.81
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
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
CID 134640446
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
2-[2-chloro-5-(difluoromethoxy)-3-fluorophenyl]acetic acid
CID 171003435
2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid
CID 119020913
3-amino-2-cyano-5-(difluoromethoxy)benzoic acid
CID 171022733
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid (CID 118996135) is 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid is N#Cc1c(CC(=O)O)cc(OC(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is BNMMLMSTMWWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO3/c12-10(13)20-6-1-5(2-9(18)19)7(4-17)8(3-6)11(14,15)16/h1,3,10H,2H2,(H,18,19).
What are the key properties of 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid?
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 295.16 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 118996135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).