N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide

C10H11F2N3O — CID 123491990

IUPACN-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide
SMILESCC(F)(F)c1ccc(C(=O)N=C(N)N)cc1
InChIInChI=1S/C10H11F2N3O/c1-10(11,12)7-4-2-6(3-5-7)8(16)15-9(13)14/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyCUOZTHNJLVEQSW-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.21
Rot. Bonds2

About N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide

N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide (PubChem CID 123491990) has the molecular formula C10H11F2N3O and a molecular weight of 227.21 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide
PubChem CID123491990
Molecular FormulaC10H11F2N3O
Molecular Weight227.21 g/mol
Exact Mass227.09
IUPAC NameN-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide
SMILESCC(F)(F)c1ccc(C(=O)N=C(N)N)cc1
InChIInChI=1S/C10H11F2N3O/c1-10(11,12)7-4-2-6(3-5-7)8(16)15-9(13)14/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyCUOZTHNJLVEQSW-UHFFFAOYSA-N
XLogP1.21
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.21
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)-4-(1,1-difluoroethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide (CID 123491990) is N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide is CC(F)(F)c1ccc(C(=O)N=C(N)N)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide?
The InChIKey is CUOZTHNJLVEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O/c1-10(11,12)7-4-2-6(3-5-7)8(16)15-9(13)14/h2-5H,1H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide?
N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide has a molecular weight of 227.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(1,1-difluoroethyl)benzamide is sourced from PubChem (CID 123491990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).