tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate

C19H19F4N3O4 — CID 164902685

IUPACtert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
SMILES[2H]C([2H])(c1ccc(C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H19F4N3O4/c1-18(2,3)30-17(27)25(4)10-11-8-9-14(19(21,22)23)24-16(11)12-6-5-7-13(15(12)20)26(28)29/h5-9H,10H2,1-4H3/i10D2
InChIKeyLMJNLYBRLZRCGG-KBMKNGFXSA-N
MW431.38 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate

tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate (PubChem CID 164902685) has the molecular formula C19H19F4N3O4 and a molecular weight of 431.38 g/mol. Its IUPAC name is tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
PubChem CID164902685
Molecular FormulaC19H19F4N3O4
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC Nametert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
SMILES[2H]C([2H])(c1ccc(C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H19F4N3O4/c1-18(2,3)30-17(27)25(4)10-11-8-9-14(19(21,22)23)24-16(11)12-6-5-7-13(15(12)20)26(28)29/h5-9H,10H2,1-4H3/i10D2
InChIKeyLMJNLYBRLZRCGG-KBMKNGFXSA-N
XLogP5.18
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
CID 164902810
tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 170600279
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
5,5-dideuterio-6-methyl-7-nitro-2-(trifluoromethyl)benzo[h][1,6]naphthyridine
CID 171734881
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327
tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate
CID 142287320

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate (CID 164902685) is tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate is [2H]C([2H])(c1ccc(C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1F)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
The InChIKey is LMJNLYBRLZRCGG-KBMKNGFXSA-N. The full InChI is InChI=1S/C19H19F4N3O4/c1-18(2,3)30-17(27)25(4)10-11-8-9-14(19(21,22)23)24-16(11)12-6-5-7-13(15(12)20)26(28)29/h5-9H,10H2,1-4H3/i10D2.
What are the key properties of tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate has a molecular weight of 431.38 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164902685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).