[2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate

C16H22F3N3O4 — CID 152682237

IUPAC[2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCC(C)N(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O4/c1-9(2)21(5)13-6-10(8-15(3,4)26-14(20)23)12(22(24)25)7-11(13)16(17,18)19/h6-7,9H,8H2,1-5H3,(H2,20,23)
InChIKeyZNUIACFJBIMMKF-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.87
Rot. Bonds6

About [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate

[2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (PubChem CID 152682237) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
PubChem CID152682237
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Name[2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCC(C)N(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O4/c1-9(2)21(5)13-6-10(8-15(3,4)26-14(20)23)12(22(24)25)7-11(13)16(17,18)19/h6-7,9H,8H2,1-5H3,(H2,20,23)
InChIKeyZNUIACFJBIMMKF-UHFFFAOYSA-N
XLogP3.87
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (CID 152682237) is [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is CC(C)N(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The InChIKey is ZNUIACFJBIMMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-9(2)21(5)13-6-10(8-15(3,4)26-14(20)23)12(22(24)25)7-11(13)16(17,18)19/h6-7,9H,8H2,1-5H3,(H2,20,23).
What are the key properties of [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
[2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate has a molecular weight of 377.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 152682237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).