3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide

C10H10FN3O2 — CID 22078535

IUPAC3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
SMILESCC(=O)c1cc(C(=O)N=C(N)N)ccc1F
InChIInChI=1S/C10H10FN3O2/c1-5(15)7-4-6(2-3-8(7)11)9(16)14-10(12)13/h2-4H,1H3,(H4,12,13,14,16)
InChIKeyKTKVQOAEICBTJO-UHFFFAOYSA-N
MW223.21 g/mol
LogP0.44
Rot. Bonds2

About 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide

3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide (PubChem CID 22078535) has the molecular formula C10H10FN3O2 and a molecular weight of 223.21 g/mol. Its IUPAC name is 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide.

Molecular Properties

Compound Name3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
PubChem CID22078535
Molecular FormulaC10H10FN3O2
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Name3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
SMILESCC(=O)c1cc(C(=O)N=C(N)N)ccc1F
InChIInChI=1S/C10H10FN3O2/c1-5(15)7-4-6(2-3-8(7)11)9(16)14-10(12)13/h2-4H,1H3,(H4,12,13,14,16)
InChIKeyKTKVQOAEICBTJO-UHFFFAOYSA-N
XLogP0.44
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
CID 22078551
N-(diaminomethylidene)-2,5-difluorobenzamide
CID 84551330
5-ethanethioyl-2-fluorobenzamide
CID 143472419
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961380
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553241
3,4-diacetylbenzamide
CID 70447380
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
CID 58407081
5-acetyl-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 118684023
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
phosphanyl 5-acetyl-2-fluorobenzoate
CID 21302444

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide?
The IUPAC name of 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide (CID 22078535) is 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide.
What is the SMILES notation for 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide?
The canonical SMILES for 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide is CC(=O)c1cc(C(=O)N=C(N)N)ccc1F.
What is the InChIKey of 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide?
The InChIKey is KTKVQOAEICBTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O2/c1-5(15)7-4-6(2-3-8(7)11)9(16)14-10(12)13/h2-4H,1H3,(H4,12,13,14,16).
What are the key properties of 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide?
3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide has a molecular weight of 223.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide is sourced from PubChem (CID 22078535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).