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

C16H20F3N3O4 — CID 150689817

IUPAC[1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H20F3N3O4/c1-15(2,26-14(20)23)8-9-6-13(21(3)10-4-5-10)11(16(17,18)19)7-12(9)22(24)25/h6-7,10H,4-5,8H2,1-3H3,(H2,20,23)
InChIKeyJJQIQRVYRCNRFN-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.63
Rot. Bonds6

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

[1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 150689817) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID150689817
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name[1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H20F3N3O4/c1-15(2,26-14(20)23)8-9-6-13(21(3)10-4-5-10)11(16(17,18)19)7-12(9)22(24)25/h6-7,10H,4-5,8H2,1-3H3,(H2,20,23)
InChIKeyJJQIQRVYRCNRFN-UHFFFAOYSA-N
XLogP3.63
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.63
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 [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 150689817) is [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CN(c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F)C1CC1.
What is the InChIKey of [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is JJQIQRVYRCNRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-15(2,26-14(20)23)8-9-6-13(21(3)10-4-5-10)11(16(17,18)19)7-12(9)22(24)25/h6-7,10H,4-5,8H2,1-3H3,(H2,20,23).
What are the key properties of [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 375.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 150689817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).