N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide

C14H10F3N3O — CID 18976404

IUPACN-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide
SMILESNC(N)=NC(=O)c1cc(F)c(F)c(F)c1-c1ccccc1
InChIInChI=1S/C14H10F3N3O/c15-9-6-8(13(21)20-14(18)19)10(12(17)11(9)16)7-4-2-1-3-5-7/h1-6H,(H4,18,19,20,21)
InChIKeyAYXBOWFIGSZAGR-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.18
Rot. Bonds2

About N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide

N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide (PubChem CID 18976404) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide
PubChem CID18976404
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC NameN-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide
SMILESNC(N)=NC(=O)c1cc(F)c(F)c(F)c1-c1ccccc1
InChIInChI=1S/C14H10F3N3O/c15-9-6-8(13(21)20-14(18)19)10(12(17)11(9)16)7-4-2-1-3-5-7/h1-6H,(H4,18,19,20,21)
InChIKeyAYXBOWFIGSZAGR-UHFFFAOYSA-N
XLogP2.18
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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)-3,4,5-trifluoro-2-phenylbenzamide?
The IUPAC name of N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide (CID 18976404) is N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide is NC(N)=NC(=O)c1cc(F)c(F)c(F)c1-c1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide?
The InChIKey is AYXBOWFIGSZAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c15-9-6-8(13(21)20-14(18)19)10(12(17)11(9)16)7-4-2-1-3-5-7/h1-6H,(H4,18,19,20,21).
What are the key properties of N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide?
N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide has a molecular weight of 293.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3,4,5-trifluoro-2-phenylbenzamide is sourced from PubChem (CID 18976404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).