4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid

C10H4F5NO4 — CID 118799492

IUPAC4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(OC(F)(F)F)c1OC(F)F
InChIInChI=1S/C10H4F5NO4/c11-9(12)19-6-4(3-16)1-2-5(8(17)18)7(6)20-10(13,14)15/h1-2,9H,(H,17,18)
InChIKeyRDTAHLGMHOYCOD-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.76
Rot. Bonds4

About 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid

4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid (PubChem CID 118799492) has the molecular formula C10H4F5NO4 and a molecular weight of 297.14 g/mol. Its IUPAC name is 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
PubChem CID118799492
Molecular FormulaC10H4F5NO4
Molecular Weight297.14 g/mol
Exact Mass297.01
IUPAC Name4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(OC(F)(F)F)c1OC(F)F
InChIInChI=1S/C10H4F5NO4/c11-9(12)19-6-4(3-16)1-2-5(8(17)18)7(6)20-10(13,14)15/h1-2,9H,(H,17,18)
InChIKeyRDTAHLGMHOYCOD-UHFFFAOYSA-N
XLogP2.76
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 134640397
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid (CID 118799492) is 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid is N#Cc1ccc(C(=O)O)c(OC(F)(F)F)c1OC(F)F.
What is the InChIKey of 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid?
The InChIKey is RDTAHLGMHOYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO4/c11-9(12)19-6-4(3-16)1-2-5(8(17)18)7(6)20-10(13,14)15/h1-2,9H,(H,17,18).
What are the key properties of 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid?
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid has a molecular weight of 297.14 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118799492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).