(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C18H18F3N5O2 — CID 19162364

IUPAC(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C18H18F3N5O2/c1-9-14-12(25-26-17(22)23)6-3-7-13(14)28-15(9)16(27)24-11-5-2-4-10(8-11)18(19,20)21/h2,4-5,8H,3,6-7H2,1H3,(H,24,27)(H4,22,23,26)/b25-12+
InChIKeyHAEUGJGJOMUAMA-BRJLIKDPSA-N
MW393.37 g/mol
LogP3.17
Rot. Bonds3

About (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162364) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162364
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C18H18F3N5O2/c1-9-14-12(25-26-17(22)23)6-3-7-13(14)28-15(9)16(27)24-11-5-2-4-10(8-11)18(19,20)21/h2,4-5,8H,3,6-7H2,1H3,(H,24,27)(H4,22,23,26)/b25-12+
InChIKeyHAEUGJGJOMUAMA-BRJLIKDPSA-N
XLogP3.17
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161023
methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19161705
(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156489
(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162320
(4E)-3-methyl-N-naphthalen-1-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161674
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161741
(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6222119
(4E)-3-methyl-N-quinolin-8-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161752
(4E)-3-methyl-N-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161607
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835633
(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162353
3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832196

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162364) is (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/N=C(N)N)CCC2.
What is the InChIKey of (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is HAEUGJGJOMUAMA-BRJLIKDPSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-9-14-12(25-26-17(22)23)6-3-7-13(14)28-15(9)16(27)24-11-5-2-4-10(8-11)18(19,20)21/h2,4-5,8H,3,6-7H2,1H3,(H,24,27)(H4,22,23,26)/b25-12+.
What are the key properties of (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).