N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide

C19H17F2N3O — CID 58406509

IUPACN-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide
SMILESCc1cc(F)c(F)cc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C19H17F2N3O/c1-10-7-16(20)17(21)9-14(10)13-4-2-3-11-5-6-12(8-15(11)13)18(25)24-19(22)23/h4-9H,2-3H2,1H3,(H4,22,23,24,25)
InChIKeyWVZWCGLJSLQEHK-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.06
Rot. Bonds2

About N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide

N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 58406509) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide
PubChem CID58406509
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC NameN-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide
SMILESCc1cc(F)c(F)cc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C19H17F2N3O/c1-10-7-16(20)17(21)9-14(10)13-4-2-3-11-5-6-12(8-15(11)13)18(25)24-19(22)23/h4-9H,2-3H2,1H3,(H4,22,23,24,25)
InChIKeyWVZWCGLJSLQEHK-UHFFFAOYSA-N
XLogP3.06
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.06
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 N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide (CID 58406509) is N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide is Cc1cc(F)c(F)cc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is WVZWCGLJSLQEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-10-7-16(20)17(21)9-14(10)13-4-2-3-11-5-6-12(8-15(11)13)18(25)24-19(22)23/h4-9H,2-3H2,1H3,(H4,22,23,24,25).
What are the key properties of N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide?
N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-(4,5-difluoro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 58406509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).