N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide

C10H9F4N3O — CID 18925735

IUPACN-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)N=C(N)N)c(F)c1C(F)(F)F
InChIInChI=1S/C10H9F4N3O/c1-4-2-3-5(8(18)17-9(15)16)7(11)6(4)10(12,13)14/h2-3H,1H3,(H4,15,16,17,18)
InChIKeyYMJAAWQNHCOYTO-UHFFFAOYSA-N
MW263.19 g/mol
LogP1.57
Rot. Bonds1

About N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide (PubChem CID 18925735) has the molecular formula C10H9F4N3O and a molecular weight of 263.19 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide
PubChem CID18925735
Molecular FormulaC10H9F4N3O
Molecular Weight263.19 g/mol
Exact Mass263.07
IUPAC NameN-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)N=C(N)N)c(F)c1C(F)(F)F
InChIInChI=1S/C10H9F4N3O/c1-4-2-3-5(8(18)17-9(15)16)7(11)6(4)10(12,13)14/h2-3H,1H3,(H4,15,16,17,18)
InChIKeyYMJAAWQNHCOYTO-UHFFFAOYSA-N
XLogP1.57
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 51.57
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-fluoro-4-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide (CID 18925735) is N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide is Cc1ccc(C(=O)N=C(N)N)c(F)c1C(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is YMJAAWQNHCOYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O/c1-4-2-3-5(8(18)17-9(15)16)7(11)6(4)10(12,13)14/h2-3H,1H3,(H4,15,16,17,18).
What are the key properties of N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 263.19 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-fluoro-4-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18925735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).