4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid

C11H5F6NO4 — CID 158321792

IUPAC4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid
SMILESCc1c(C#N)c(OC(F)(F)F)cc(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C11H5F6NO4/c1-4-6(3-18)7(21-10(12,13)14)2-5(9(19)20)8(4)22-11(15,16)17/h2H,1H3,(H,19,20)
InChIKeyGOYBQQCPJTVDNW-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.36
Rot. Bonds3

About 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid

4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid (PubChem CID 158321792) has the molecular formula C11H5F6NO4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid
PubChem CID158321792
Molecular FormulaC11H5F6NO4
Molecular Weight329.15 g/mol
Exact Mass329.01
IUPAC Name4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid
SMILESCc1c(C#N)c(OC(F)(F)F)cc(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C11H5F6NO4/c1-4-6(3-18)7(21-10(12,13)14)2-5(9(19)20)8(4)22-11(15,16)17/h2H,1H3,(H,19,20)
InChIKeyGOYBQQCPJTVDNW-UHFFFAOYSA-N
XLogP3.36
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
CID 119011253
4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
CID 134628031
2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid
CID 118993148
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
6-amino-2-methyl-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131630346
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917
6-methoxy-5-methyl-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134668164

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid (CID 158321792) is 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid is Cc1c(C#N)c(OC(F)(F)F)cc(C(=O)O)c1OC(F)(F)F.
What is the InChIKey of 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid?
The InChIKey is GOYBQQCPJTVDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO4/c1-4-6(3-18)7(21-10(12,13)14)2-5(9(19)20)8(4)22-11(15,16)17/h2H,1H3,(H,19,20).
What are the key properties of 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid?
4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid has a molecular weight of 329.15 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 158321792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).