8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

C18H12ClF2N3O — CID 58553216

IUPAC8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3c(F)cc(F)cc3Cl)c2c1
InChIInChI=1S/C18H12ClF2N3O/c19-14-7-11(20)8-15(21)16(14)12-3-1-2-9-4-5-10(6-13(9)12)17(25)24-18(22)23/h1-8H,(H4,22,23,24,25)
InChIKeyVNWMDGKCJMSKOX-UHFFFAOYSA-N
MW359.76 g/mol
LogP3.85
Rot. Bonds2

About 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (PubChem CID 58553216) has the molecular formula C18H12ClF2N3O and a molecular weight of 359.76 g/mol. Its IUPAC name is 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
PubChem CID58553216
Molecular FormulaC18H12ClF2N3O
Molecular Weight359.76 g/mol
Exact Mass359.06
IUPAC Name8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3c(F)cc(F)cc3Cl)c2c1
InChIInChI=1S/C18H12ClF2N3O/c19-14-7-11(20)8-15(21)16(14)12-3-1-2-9-4-5-10(6-13(9)12)17(25)24-18(22)23/h1-8H,(H4,22,23,24,25)
InChIKeyVNWMDGKCJMSKOX-UHFFFAOYSA-N
XLogP3.85
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 53.85
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-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The IUPAC name of 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (CID 58553216) is 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.
What is the SMILES notation for 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The canonical SMILES for 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is NC(N)=NC(=O)c1ccc2cccc(-c3c(F)cc(F)cc3Cl)c2c1.
What is the InChIKey of 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The InChIKey is VNWMDGKCJMSKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O/c19-14-7-11(20)8-15(21)16(14)12-3-1-2-9-4-5-10(6-13(9)12)17(25)24-18(22)23/h1-8H,(H4,22,23,24,25).
What are the key properties of 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide has a molecular weight of 359.76 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4,6-difluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is sourced from PubChem (CID 58553216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).