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

C18H14FN3O — CID 58553663

IUPACN-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C18H14FN3O/c19-14-8-6-12(7-9-14)15-3-1-2-11-4-5-13(10-16(11)15)17(23)22-18(20)21/h1-10H,(H4,20,21,22,23)
InChIKeyXBTFCCXFGWYMLJ-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.06
Rot. Bonds2

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

N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide (PubChem CID 58553663) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide
PubChem CID58553663
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC NameN-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C18H14FN3O/c19-14-8-6-12(7-9-14)15-3-1-2-11-4-5-13(10-16(11)15)17(23)22-18(20)21/h1-10H,(H4,20,21,22,23)
InChIKeyXBTFCCXFGWYMLJ-UHFFFAOYSA-N
XLogP3.06
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
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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Related Compounds

8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553229
N-(diaminomethylidene)-8-(2,4,6-trifluorophenyl)naphthalene-2-carboxamide
CID 46865262
N-(diaminomethylidene)-8-naphthalen-1-ylnaphthalene-2-carboxamide
CID 58553394
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553241
N-(diaminomethylidene)-8-(2,4,6-trifluoro-3-hydroxyphenyl)naphthalene-2-carboxamide
CID 58553330
N-(diaminomethylidene)-8-(2-methyl-4-pyridinyl)naphthalene-2-carboxamide
CID 58553352
8-(2-cyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 70227845
N-(diaminomethylidene)-3-naphthalen-1-ylbenzamide;hydrochloride
CID 18945193
8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553503
8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553731
5-(3-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;5-(4-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-5-[4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
CID 161417442
N-(diaminomethylidene)-8-[2,6-difluoro-4-(hydroxymethyl)phenyl]-7-isocyanonaphthalene-2-carboxamide
CID 88554006

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide (CID 58553663) is N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide is NC(N)=NC(=O)c1ccc2cccc(-c3ccc(F)cc3)c2c1.
What is the InChIKey of N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide?
The InChIKey is XBTFCCXFGWYMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c19-14-8-6-12(7-9-14)15-3-1-2-11-4-5-13(10-16(11)15)17(23)22-18(20)21/h1-10H,(H4,20,21,22,23).
What are the key properties of N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide?
N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide has a molecular weight of 307.33 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-fluorophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 58553663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).