[1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

C13H18FN3O4 — CID 151166834

IUPAC[1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O4/c1-13(2,21-12(15)18)7-8-5-11(16(3)4)9(14)6-10(8)17(19)20/h5-6H,7H2,1-4H3,(H2,15,18)
InChIKeyNBKWIYMRNLGCLW-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.22
Rot. Bonds5

About [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

[1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151166834) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151166834
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Name[1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O4/c1-13(2,21-12(15)18)7-8-5-11(16(3)4)9(14)6-10(8)17(19)20/h5-6H,7H2,1-4H3,(H2,15,18)
InChIKeyNBKWIYMRNLGCLW-UHFFFAOYSA-N
XLogP2.22
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.22
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'}

Analyze [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate 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

9-Fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine
CID 143305098
[1-[5-[Cyclopropylmethyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149630750
[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-[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-[2-Amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151366514
[1-(4-Fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate
CID 151759658
[1-[5-(Dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151812270
[1-[2-Amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 152180557
[2-Methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 152682237
tert-Butyl (5-fluoro-2-methyl-4-nitrophenyl)carbamate
CID 156527879

Frequently Asked Questions

What is the IUPAC name of [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (CID 151166834) is [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is CN(C)c1cc(CC(C)(C)OC(N)=O)c([N+](=O)[O-])cc1F.
What is the InChIKey of [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is NBKWIYMRNLGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-13(2,21-12(15)18)7-8-5-11(16(3)4)9(14)6-10(8)17(19)20/h5-6H,7H2,1-4H3,(H2,15,18).
What are the key properties of [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
[1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 299.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151166834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).