tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine

C17H25F2N5O4 — CID 172615791

IUPACtert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine
SMILESCN.[H]/N=C(C(=N\[H])\C(C)N(C)C(=O)OC(C)(C)C)/c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C16H20F2N4O4.CH5N/c1-8(21(5)15(23)26-16(2,3)4)13(19)14(20)11-9(17)6-7-10(12(11)18)22(24)25;1-2/h6-8,19-20H,1-5H3;2H2,1H3/b19-13+,20-14-;
InChIKeyVUSOASGWKLBINJ-PNMGLXAPSA-N
MW401.41 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine

tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine (PubChem CID 172615791) has the molecular formula C17H25F2N5O4 and a molecular weight of 401.41 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine
PubChem CID172615791
Molecular FormulaC17H25F2N5O4
Molecular Weight401.41 g/mol
Exact Mass401.19
IUPAC Nametert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine
SMILESCN.[H]/N=C(C(=N\[H])\C(C)N(C)C(=O)OC(C)(C)C)/c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C16H20F2N4O4.CH5N/c1-8(21(5)15(23)26-16(2,3)4)13(19)14(20)11-9(17)6-7-10(12(11)18)22(24)25;1-2/h6-8,19-20H,1-5H3;2H2,1H3/b19-13+,20-14-;
InChIKeyVUSOASGWKLBINJ-PNMGLXAPSA-N
XLogP3.09
TPSA146.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-difluoro-3-nitrophenyl)ethanimine
CID 118580071
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311
2,6-difluoro-3-nitrobenzamide
CID 2780101
2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
CID 107123632
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
2-amino-N-(1-cyclopropylethyl)-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122979
2,6-difluoro-N'-methyl-3-nitrobenzenecarboximidamide
CID 79768181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine?
The IUPAC name of tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine (CID 172615791) is tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine.
What is the SMILES notation for tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine?
The canonical SMILES for tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine is CN.[H]/N=C(C(=N\[H])\C(C)N(C)C(=O)OC(C)(C)C)/c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine?
The InChIKey is VUSOASGWKLBINJ-PNMGLXAPSA-N. The full InChI is InChI=1S/C16H20F2N4O4.CH5N/c1-8(21(5)15(23)26-16(2,3)4)13(19)14(20)11-9(17)6-7-10(12(11)18)22(24)25;1-2/h6-8,19-20H,1-5H3;2H2,1H3/b19-13+,20-14-;.
What are the key properties of tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine?
tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine has a molecular weight of 401.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine is sourced from PubChem (CID 172615791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).