8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide

C18H15ClFN3O — CID 58406576

IUPAC8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1c(F)cccc1Cl)=CCC2
InChIInChI=1S/C18H15ClFN3O/c19-14-5-2-6-15(20)16(14)12-4-1-3-10-7-8-11(9-13(10)12)17(24)23-18(21)22/h2,4-9H,1,3H2,(H4,21,22,23,24)
InChIKeyRNFUKPPYSYCLCD-UHFFFAOYSA-N
MW343.79 g/mol
LogP3.27
Rot. Bonds2

About 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide

8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 58406576) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide
PubChem CID58406576
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1c(F)cccc1Cl)=CCC2
InChIInChI=1S/C18H15ClFN3O/c19-14-5-2-6-15(20)16(14)12-4-1-3-10-7-8-11(9-13(10)12)17(24)23-18(21)22/h2,4-9H,1,3H2,(H4,21,22,23,24)
InChIKeyRNFUKPPYSYCLCD-UHFFFAOYSA-N
XLogP3.27
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.27
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-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide (CID 58406576) is 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)C(c1c(F)cccc1Cl)=CCC2.
What is the InChIKey of 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is RNFUKPPYSYCLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c19-14-5-2-6-15(20)16(14)12-4-1-3-10-7-8-11(9-13(10)12)17(24)23-18(21)22/h2,4-9H,1,3H2,(H4,21,22,23,24).
What are the key properties of 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 343.79 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 58406576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).