N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide

C15H20F3N3O — CID 18925751

IUPACN-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20F3N3O/c1-7(2)9-5-10(8(3)4)12(15(16,17)18)6-11(9)13(22)21-14(19)20/h5-8H,1-4H3,(H4,19,20,21,22)
InChIKeyQZKBAZCENAVTFB-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.37
Rot. Bonds3

About N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide

N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 18925751) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID18925751
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC NameN-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(C)c1cc(C(C)C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20F3N3O/c1-7(2)9-5-10(8(3)4)12(15(16,17)18)6-11(9)13(22)21-14(19)20/h5-8H,1-4H3,(H4,19,20,21,22)
InChIKeyQZKBAZCENAVTFB-UHFFFAOYSA-N
XLogP3.37
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.37
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)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide (CID 18925751) is N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide is CC(C)c1cc(C(C)C)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is QZKBAZCENAVTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-7(2)9-5-10(8(3)4)12(15(16,17)18)6-11(9)13(22)21-14(19)20/h5-8H,1-4H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 315.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18925751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).