N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide

C15H12F3N3O — CID 18945210

IUPACN-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide
SMILESNC(N)=NC(=O)c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(22)21-14(19)20/h1-8H,(H4,19,20,21,22)
InChIKeyNHIUBRVYIBCWOV-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.79
Rot. Bonds2

About N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide

N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 18945210) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID18945210
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC NameN-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide
SMILESNC(N)=NC(=O)c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(22)21-14(19)20/h1-8H,(H4,19,20,21,22)
InChIKeyNHIUBRVYIBCWOV-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.79
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)-3-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide (CID 18945210) is N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide is NC(N)=NC(=O)c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NHIUBRVYIBCWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(22)21-14(19)20/h1-8H,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide?
N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 307.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 18945210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).