3-(2,3,4,5,6-pentafluoroanilino)benzoic acid

C13H6F5NO2 — CID 43238245

IUPAC3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H6F5NO2/c14-7-8(15)10(17)12(11(18)9(7)16)19-6-3-1-2-5(4-6)13(20)21/h1-4,19H,(H,20,21)
InChIKeyWQSDLVKKXBTZLW-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.82
Rot. Bonds3

About 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid

3-(2,3,4,5,6-pentafluoroanilino)benzoic acid (PubChem CID 43238245) has the molecular formula C13H6F5NO2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
PubChem CID43238245
Molecular FormulaC13H6F5NO2
Molecular Weight303.19 g/mol
Exact Mass303.03
IUPAC Name3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H6F5NO2/c14-7-8(15)10(17)12(11(18)9(7)16)19-6-3-1-2-5(4-6)13(20)21/h1-4,19H,(H,20,21)
InChIKeyWQSDLVKKXBTZLW-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichloroanilino)benzoic acid
CID 56930861
3-(trifluoromethylamino)benzoic acid;hydrofluoride
CID 70504722
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
3-(4-acetylanilino)benzoic acid
CID 11184397
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
3,5-difluoro-4-(3-methylanilino)benzoic acid
CID 55159434
4-(3-chloroanilino)-3,5-difluorobenzoic acid
CID 63184063
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
CID 154791909

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid?
The IUPAC name of 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid (CID 43238245) is 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid?
The canonical SMILES for 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid is O=C(O)c1cccc(Nc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid?
The InChIKey is WQSDLVKKXBTZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO2/c14-7-8(15)10(17)12(11(18)9(7)16)19-6-3-1-2-5(4-6)13(20)21/h1-4,19H,(H,20,21).
What are the key properties of 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid?
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid has a molecular weight of 303.19 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluoroanilino)benzoic acid is sourced from PubChem (CID 43238245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).