N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide

C19H16F3N3O — CID 58406914

IUPACN-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1c(F)cc(F)cc1F)=CCCC2
InChIInChI=1S/C19H16F3N3O/c20-12-8-15(21)17(16(22)9-12)13-4-2-1-3-10-5-6-11(7-14(10)13)18(26)25-19(23)24/h4-9H,1-3H2,(H4,23,24,25,26)
InChIKeyZKAPLNUHDJRJNP-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.29
Rot. Bonds2

About N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide

N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide (PubChem CID 58406914) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide
PubChem CID58406914
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC NameN-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1c(F)cc(F)cc1F)=CCCC2
InChIInChI=1S/C19H16F3N3O/c20-12-8-15(21)17(16(22)9-12)13-4-2-1-3-10-5-6-11(7-14(10)13)18(26)25-19(23)24/h4-9H,1-3H2,(H4,23,24,25,26)
InChIKeyZKAPLNUHDJRJNP-UHFFFAOYSA-N
XLogP3.29
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.29
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 N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide (CID 58406914) is N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)C(c1c(F)cc(F)cc1F)=CCCC2.
What is the InChIKey of N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide?
The InChIKey is ZKAPLNUHDJRJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-12-8-15(21)17(16(22)9-12)13-4-2-1-3-10-5-6-11(7-14(10)13)18(26)25-19(23)24/h4-9H,1-3H2,(H4,23,24,25,26).
What are the key properties of N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide?
N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide has a molecular weight of 359.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-(2,4,6-trifluorophenyl)-8,9-dihydro-7H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 58406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).