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

C12H13F3N2O4 — CID 152722454

IUPAC[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,21-10(16)18)6-7-3-4-8(12(13,14)15)5-9(7)17(19)20/h3-5H,6H2,1-2H3,(H2,16,18)
InChIKeyZVXJQQHIOVOVAK-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.03
Rot. Bonds4

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

[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (PubChem CID 152722454) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
PubChem CID152722454
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,21-10(16)18)6-7-3-4-8(12(13,14)15)5-9(7)17(19)20/h3-5H,6H2,1-2H3,(H2,16,18)
InChIKeyZVXJQQHIOVOVAK-UHFFFAOYSA-N
XLogP3.03
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.03
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate (CID 152722454) is [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is CC(C)(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O.
What is the InChIKey of [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
The InChIKey is ZVXJQQHIOVOVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(2,21-10(16)18)6-7-3-4-8(12(13,14)15)5-9(7)17(19)20/h3-5H,6H2,1-2H3,(H2,16,18).
What are the key properties of [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate?
[2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate has a molecular weight of 306.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 152722454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).