4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid

C11H7F7N2O2 — CID 126042822

IUPAC4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7N2O2/c12-9(13,10(14,15)16)11(17,18)20-19-5-6-1-3-7(4-2-6)8(21)22/h1-5,20H,(H,21,22)/b19-5+
InChIKeyRFGXTYCPERBQIV-PTXOJBNSSA-N
MW332.18 g/mol
LogP3.10
Rot. Bonds5

About 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid

4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid (PubChem CID 126042822) has the molecular formula C11H7F7N2O2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid
PubChem CID126042822
Molecular FormulaC11H7F7N2O2
Molecular Weight332.18 g/mol
Exact Mass332.04
IUPAC Name4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7N2O2/c12-9(13,10(14,15)16)11(17,18)20-19-5-6-1-3-7(4-2-6)8(21)22/h1-5,20H,(H,21,22)/b19-5+
InChIKeyRFGXTYCPERBQIV-PTXOJBNSSA-N
XLogP3.10
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine
CID 126047088
4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126049679
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
CID 126048176
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 126046649
1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]propan-1-amine
CID 126045816
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 9014672
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine
CID 126044338

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid (CID 126042822) is 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid is O=C(O)c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid?
The InChIKey is RFGXTYCPERBQIV-PTXOJBNSSA-N. The full InChI is InChI=1S/C11H7F7N2O2/c12-9(13,10(14,15)16)11(17,18)20-19-5-6-1-3-7(4-2-6)8(21)22/h1-5,20H,(H,21,22)/b19-5+.
What are the key properties of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid?
4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid has a molecular weight of 332.18 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 126042822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).