8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

C18H13ClFN3O — CID 46865368

IUPAC8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C18H13ClFN3O/c19-16-9-12(20)6-7-14(16)13-3-1-2-10-4-5-11(8-15(10)13)17(24)23-18(21)22/h1-9H,(H4,21,22,23,24)
InChIKeyYVKKPAMPGLFXLN-UHFFFAOYSA-N
MW341.77 g/mol
LogP3.71
Rot. Bonds2

About 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (PubChem CID 46865368) has the molecular formula C18H13ClFN3O and a molecular weight of 341.77 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
PubChem CID46865368
Molecular FormulaC18H13ClFN3O
Molecular Weight341.77 g/mol
Exact Mass341.07
IUPAC Name8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C18H13ClFN3O/c19-16-9-12(20)6-7-14(16)13-3-1-2-10-4-5-11(8-15(10)13)17(24)23-18(21)22/h1-9H,(H4,21,22,23,24)
InChIKeyYVKKPAMPGLFXLN-UHFFFAOYSA-N
XLogP3.71
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The IUPAC name of 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (CID 46865368) is 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.
What is the SMILES notation for 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The canonical SMILES for 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is NC(N)=NC(=O)c1ccc2cccc(-c3ccc(F)cc3Cl)c2c1.
What is the InChIKey of 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The InChIKey is YVKKPAMPGLFXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O/c19-16-9-12(20)6-7-14(16)13-3-1-2-10-4-5-11(8-15(10)13)17(24)23-18(21)22/h1-9H,(H4,21,22,23,24).
What are the key properties of 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide has a molecular weight of 341.77 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is sourced from PubChem (CID 46865368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).