3-cyano-4,5-difluorobenzoic acid

C8H3F2NO2 — CID 105440371

IUPAC3-cyano-4,5-difluorobenzoic acid
SMILESN#Cc1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C8H3F2NO2/c9-6-2-4(8(12)13)1-5(3-11)7(6)10/h1-2H,(H,12,13)
InChIKeyLYBGNNDGFBROJY-UHFFFAOYSA-N
MW183.11 g/mol
LogP1.53
Rot. Bonds1

About 3-cyano-4,5-difluorobenzoic acid

3-cyano-4,5-difluorobenzoic acid (PubChem CID 105440371) has the molecular formula C8H3F2NO2 and a molecular weight of 183.11 g/mol. Its IUPAC name is 3-cyano-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-cyano-4,5-difluorobenzoic acid
PubChem CID105440371
Molecular FormulaC8H3F2NO2
Molecular Weight183.11 g/mol
Exact Mass183.01
IUPAC Name3-cyano-4,5-difluorobenzoic acid
SMILESN#Cc1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C8H3F2NO2/c9-6-2-4(8(12)13)1-5(3-11)7(6)10/h1-2H,(H,12,13)
InChIKeyLYBGNNDGFBROJY-UHFFFAOYSA-N
XLogP1.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.11
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
2,3,5-trifluorobenzonitrile
CID 2776998
3,4-difluoro-5-iodobenzoic acid
CID 130053511
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
3,4-diamino-5-cyanobenzoic acid
CID 131052899
5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid
CID 83668805
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
CID 131468290
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
CID 63076329
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 134640397

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4,5-difluorobenzoic acid?
The IUPAC name of 3-cyano-4,5-difluorobenzoic acid (CID 105440371) is 3-cyano-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-cyano-4,5-difluorobenzoic acid?
The canonical SMILES for 3-cyano-4,5-difluorobenzoic acid is N#Cc1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-cyano-4,5-difluorobenzoic acid?
The InChIKey is LYBGNNDGFBROJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F2NO2/c9-6-2-4(8(12)13)1-5(3-11)7(6)10/h1-2H,(H,12,13).
What are the key properties of 3-cyano-4,5-difluorobenzoic acid?
3-cyano-4,5-difluorobenzoic acid has a molecular weight of 183.11 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4,5-difluorobenzoic acid is sourced from PubChem (CID 105440371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).