N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide

C11H12FN3O — CID 54517711

IUPACN-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)C1CC1c1ccc(F)cc1
InChIInChI=1S/C11H12FN3O/c12-7-3-1-6(2-4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16)
InChIKeyYNOFKCOXMGGKEF-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.73
Rot. Bonds2

About N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide

N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 54517711) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID54517711
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC NameN-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)C1CC1c1ccc(F)cc1
InChIInChI=1S/C11H12FN3O/c12-7-3-1-6(2-4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16)
InChIKeyYNOFKCOXMGGKEF-UHFFFAOYSA-N
XLogP0.73
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.73
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-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 54517711) is N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide is NC(N)=NC(=O)C1CC1c1ccc(F)cc1.
What is the InChIKey of N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is YNOFKCOXMGGKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-7-3-1-6(2-4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 221.24 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 54517711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).