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

C12H12F4N2O4 — CID 151351588

IUPAC[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C12H12F4N2O4/c1-11(2,22-10(17)19)5-6-3-8(13)7(12(14,15)16)4-9(6)18(20)21/h3-4H,5H2,1-2H3,(H2,17,19)
InChIKeyOMPDNYINNFTNDY-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.17
Rot. Bonds4

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

[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151351588) has the molecular formula C12H12F4N2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151351588
Molecular FormulaC12H12F4N2O4
Molecular Weight324.23 g/mol
Exact Mass324.07
IUPAC Name[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C12H12F4N2O4/c1-11(2,22-10(17)19)5-6-3-8(13)7(12(14,15)16)4-9(6)18(20)21/h3-4H,5H2,1-2H3,(H2,17,19)
InChIKeyOMPDNYINNFTNDY-UHFFFAOYSA-N
XLogP3.17
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.17
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 [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 151351588) is [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-])OC(N)=O.
What is the InChIKey of [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is OMPDNYINNFTNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O4/c1-11(2,22-10(17)19)5-6-3-8(13)7(12(14,15)16)4-9(6)18(20)21/h3-4H,5H2,1-2H3,(H2,17,19).
What are the key properties of [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 324.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151351588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).