[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate

C17H20BrF3N2O3 — CID 175476423

IUPAC[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate
SMILESCN(C(=O)C1CCC(OC(N)=O)CC1)C(F)(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C17H20BrF3N2O3/c1-23(14(24)10-2-8-13(9-3-10)26-16(22)25)17(21,15(19)20)11-4-6-12(18)7-5-11/h4-7,10,13,15H,2-3,8-9H2,1H3,(H2,22,25)
InChIKeyOGOAJHXBGATHLM-UHFFFAOYSA-N
MW437.26 g/mol
LogP3.95
Rot. Bonds5

About [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate

[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate (PubChem CID 175476423) has the molecular formula C17H20BrF3N2O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate
PubChem CID175476423
Molecular FormulaC17H20BrF3N2O3
Molecular Weight437.26 g/mol
Exact Mass436.06
IUPAC Name[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate
SMILESCN(C(=O)C1CCC(OC(N)=O)CC1)C(F)(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C17H20BrF3N2O3/c1-23(14(24)10-2-8-13(9-3-10)26-16(22)25)17(21,15(19)20)11-4-6-12(18)7-5-11/h4-7,10,13,15H,2-3,8-9H2,1H3,(H2,22,25)
InChIKeyOGOAJHXBGATHLM-UHFFFAOYSA-N
XLogP3.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] 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 [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate?
The IUPAC name of [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate (CID 175476423) is [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate.
What is the SMILES notation for [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate?
The canonical SMILES for [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate is CN(C(=O)C1CCC(OC(N)=O)CC1)C(F)(c1ccc(Br)cc1)C(F)F.
What is the InChIKey of [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate?
The InChIKey is OGOAJHXBGATHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O3/c1-23(14(24)10-2-8-13(9-3-10)26-16(22)25)17(21,15(19)20)11-4-6-12(18)7-5-11/h4-7,10,13,15H,2-3,8-9H2,1H3,(H2,22,25).
What are the key properties of [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate?
[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate has a molecular weight of 437.26 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate is sourced from PubChem (CID 175476423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).