[1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

C17H17FN2O4 — CID 150056158

IUPAC[1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(-c2ccccc2F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C17H17FN2O4/c1-17(2,24-16(19)21)10-12-8-7-11(9-15(12)20(22)23)13-5-3-4-6-14(13)18/h3-9H,10H2,1-2H3,(H2,19,21)
InChIKeyDMIOYIDBWUALEM-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.82
Rot. Bonds5

About [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate

[1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 150056158) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
PubChem CID150056158
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name[1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(-c2ccccc2F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C17H17FN2O4/c1-17(2,24-16(19)21)10-12-8-7-11(9-15(12)20(22)23)13-5-3-4-6-14(13)18/h3-9H,10H2,1-2H3,(H2,19,21)
InChIKeyDMIOYIDBWUALEM-UHFFFAOYSA-N
XLogP3.82
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[4-(2-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate (CID 150056158) is [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1ccc(-c2ccccc2F)cc1[N+](=O)[O-])OC(N)=O.
What is the InChIKey of [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is DMIOYIDBWUALEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-17(2,24-16(19)21)10-12-8-7-11(9-15(12)20(22)23)13-5-3-4-6-14(13)18/h3-9H,10H2,1-2H3,(H2,19,21).
What are the key properties of [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate?
[1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 332.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluorophenyl)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 150056158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).