(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate

C18H16F2N3O- — CID 143762483

IUPAC(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate
SMILESNC(N)/N=C(\[O-])c1ccc2c(c1)C(c1ccc(F)cc1)=C(F)CC2
InChIInChI=1S/C18H17F2N3O/c19-13-6-3-11(4-7-13)16-14-9-12(17(24)23-18(21)22)2-1-10(14)5-8-15(16)20/h1-4,6-7,9,18H,5,8,21-22H2,(H,23,24)/p-1
InChIKeyDOFDOWOZCKQWEL-UHFFFAOYSA-M
MW328.34 g/mol
LogP1.81
Rot. Bonds3

About (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate

(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate (PubChem CID 143762483) has the molecular formula C18H16F2N3O- and a molecular weight of 328.34 g/mol. Its IUPAC name is (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate.

Molecular Properties

Compound Name(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate
PubChem CID143762483
Molecular FormulaC18H16F2N3O-
Molecular Weight328.34 g/mol
Exact Mass328.13
IUPAC Name(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate
SMILESNC(N)/N=C(\[O-])c1ccc2c(c1)C(c1ccc(F)cc1)=C(F)CC2
InChIInChI=1S/C18H17F2N3O/c19-13-6-3-11(4-7-13)16-14-9-12(17(24)23-18(21)22)2-1-10(14)5-8-15(16)20/h1-4,6-7,9,18H,5,8,21-22H2,(H,23,24)/p-1
InChIKeyDOFDOWOZCKQWEL-UHFFFAOYSA-M
XLogP1.81
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate
CID 143762635
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate
CID 143910322
2,6-Bis[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidate
CID 150872098
Fluoromethane;7-(4-fluorophenyl)-1,1-dimethyl-2,3-benzoxazine;methane
CID 145153970
N,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboximidate
CID 59280746

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate?
The IUPAC name of (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate (CID 143762483) is (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate.
What is the SMILES notation for (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate?
The canonical SMILES for (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate is NC(N)/N=C(\[O-])c1ccc2c(c1)C(c1ccc(F)cc1)=C(F)CC2.
What is the InChIKey of (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate?
The InChIKey is DOFDOWOZCKQWEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F2N3O/c19-13-6-3-11(4-7-13)16-14-9-12(17(24)23-18(21)22)2-1-10(14)5-8-15(16)20/h1-4,6-7,9,18H,5,8,21-22H2,(H,23,24)/p-1.
What are the key properties of (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate?
(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate has a molecular weight of 328.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate is sourced from PubChem (CID 143762483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).