N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide

C18H20ClFN2O — CID 4683119

IUPACN-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(NN=Cc1c(F)cccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20ClFN2O/c19-15-2-1-3-16(20)14(15)10-21-22-17(23)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13H,4-9H2,(H,22,23)
InChIKeySESXSTXAFJFRGA-UHFFFAOYSA-N
MW334.82 g/mol
LogP4.15
Rot. Bonds3

About N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide

N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide (PubChem CID 4683119) has the molecular formula C18H20ClFN2O and a molecular weight of 334.82 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide
PubChem CID4683119
Molecular FormulaC18H20ClFN2O
Molecular Weight334.82 g/mol
Exact Mass334.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(NN=Cc1c(F)cccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20ClFN2O/c19-15-2-1-3-16(20)14(15)10-21-22-17(23)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13H,4-9H2,(H,22,23)
InChIKeySESXSTXAFJFRGA-UHFFFAOYSA-N
XLogP4.15
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510580
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea
CID 20845630
cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40573329
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
N'-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-cyclohexyloxamide
CID 5375577
N-[(Z)-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781921
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2,2-diphenylacetamide
CID 4980565
4-bromo-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]benzamide
CID 5339119
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
CID 4157167

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide (CID 4683119) is N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide is O=C(NN=Cc1c(F)cccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is SESXSTXAFJFRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O/c19-15-2-1-3-16(20)14(15)10-21-22-17(23)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13H,4-9H2,(H,22,23).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide?
N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 334.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 4683119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).