4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid

C15H14FN3O2 — CID 175160557

IUPAC4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1/N=C(\NN)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2/c1-9-8-11(15(20)21)4-7-13(9)18-14(19-17)10-2-5-12(16)6-3-10/h2-8H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyFREKQZXRKCOZNG-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.37
Rot. Bonds3

About 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid

4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid (PubChem CID 175160557) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid
PubChem CID175160557
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1/N=C(\NN)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2/c1-9-8-11(15(20)21)4-7-13(9)18-14(19-17)10-2-5-12(16)6-3-10/h2-8H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyFREKQZXRKCOZNG-UHFFFAOYSA-N
XLogP2.37
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate
CID 130385959
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083
4-fluorobenzohydrazide
CID 9972
4-[(2-amino-5-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 43714021
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
N-amino-N',4-dimethylbenzenecarboximidamide
CID 61360444

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid (CID 175160557) is 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1/N=C(\NN)c1ccc(F)cc1.
What is the InChIKey of 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid?
The InChIKey is FREKQZXRKCOZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-9-8-11(15(20)21)4-7-13(9)18-14(19-17)10-2-5-12(16)6-3-10/h2-8H,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid?
4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid has a molecular weight of 287.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoic acid is sourced from PubChem (CID 175160557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).