[1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C14H18F3N3O4 — CID 151812270

IUPAC[1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O4/c1-13(2,24-12(18)21)7-8-5-11(19(3)4)9(14(15,16)17)6-10(8)20(22)23/h5-6H,7H2,1-4H3,(H2,18,21)
InChIKeySAWDGPCJCRLSBP-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.10
Rot. Bonds5

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

[1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151812270) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151812270
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name[1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O4/c1-13(2,24-12(18)21)7-8-5-11(19(3)4)9(14(15,16)17)6-10(8)20(22)23/h5-6H,7H2,1-4H3,(H2,18,21)
InChIKeySAWDGPCJCRLSBP-UHFFFAOYSA-N
XLogP3.10
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[5-[Cyclopropylmethyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149630750
[1-[2-Amino-5-[cyclopropylmethyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149647524
[1-[2-Amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150499809
[1-[2-Amino-5-(dimethylamino)-4-fluorophenyl]-2-methylpropan-2-yl] carbamate
CID 150523902
[1-[2-Amino-5-(2-methylpropylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150567975
[1-[5-[Cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150689817
[2-Methyl-1-[5-[methyl(2-methylpropyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 151029780
[1-[5-(Dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151166834
[1-[5-Fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151351588
[1-[2-Amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151366514
[1-[2-Amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151943359
[1-[2-Amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 152180557

Frequently Asked Questions

What is the IUPAC name of [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 151812270) is [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CN(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is SAWDGPCJCRLSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-13(2,24-12(18)21)7-8-5-11(19(3)4)9(14(15,16)17)6-10(8)20(22)23/h5-6H,7H2,1-4H3,(H2,18,21).
What are the key properties of [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 349.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151812270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).