4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid

C14H7F5N2O2 — CID 5042839

IUPAC4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H7F5N2O2/c15-9-8(10(16)12(18)13(19)11(9)17)5-20-21-7-3-1-6(2-4-7)14(22)23/h1-5,21H,(H,22,23)
InChIKeyMKNSSTZMMJWUCT-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.53
Rot. Bonds4

About 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid

4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 5042839) has the molecular formula C14H7F5N2O2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID5042839
Molecular FormulaC14H7F5N2O2
Molecular Weight330.21 g/mol
Exact Mass330.04
IUPAC Name4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H7F5N2O2/c15-9-8(10(16)12(18)13(19)11(9)17)5-20-21-7-3-1-6(2-4-7)14(22)23/h1-5,21H,(H,22,23)
InChIKeyMKNSSTZMMJWUCT-UHFFFAOYSA-N
XLogP3.53
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 5202199
4-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzoic acid
CID 9013174
4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110341095
4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136867347
4-[(E)-[(4-carboxyphenyl)hydrazinylidene]methyl]-2,6-dimethylphenolate
CID 135692398
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789144
4-[2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid
CID 74856803
4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
CID 21352237
4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841197
4-[(2E)-2-[(3-chloro-5-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 59021908

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid (CID 5042839) is 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is MKNSSTZMMJWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N2O2/c15-9-8(10(16)12(18)13(19)11(9)17)5-20-21-7-3-1-6(2-4-7)14(22)23/h1-5,21H,(H,22,23).
What are the key properties of 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid?
4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 330.21 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 5042839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).