N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide

C18H14F3N3O2 — CID 58406759

IUPACN-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide
SMILESCC1=C(c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc2OC1
InChIInChI=1S/C18H14F3N3O2/c1-8-7-26-14-3-2-9(17(25)24-18(22)23)4-11(14)15(8)16-12(20)5-10(19)6-13(16)21/h2-6H,7H2,1H3,(H4,22,23,24,25)
InChIKeyQHHYFNGVWPBJER-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.73
Rot. Bonds2

About N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide

N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide (PubChem CID 58406759) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide
PubChem CID58406759
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC NameN-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide
SMILESCC1=C(c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc2OC1
InChIInChI=1S/C18H14F3N3O2/c1-8-7-26-14-3-2-9(17(25)24-18(22)23)4-11(14)15(8)16-12(20)5-10(19)6-13(16)21/h2-6H,7H2,1H3,(H4,22,23,24,25)
InChIKeyQHHYFNGVWPBJER-UHFFFAOYSA-N
XLogP2.73
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide (CID 58406759) is N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide is CC1=C(c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc2OC1.
What is the InChIKey of N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide?
The InChIKey is QHHYFNGVWPBJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-8-7-26-14-3-2-9(17(25)24-18(22)23)4-11(14)15(8)16-12(20)5-10(19)6-13(16)21/h2-6H,7H2,1H3,(H4,22,23,24,25).
What are the key properties of N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide?
N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide has a molecular weight of 361.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide is sourced from PubChem (CID 58406759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).