2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate

C12H13BrF3NO2 — CID 60705783

IUPAC2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate
SMILESCCC(NC(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrF3NO2/c1-2-10(8-3-5-9(13)6-4-8)17-11(18)19-7-12(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyQJHOWIPTPVTVNK-UHFFFAOYSA-N
MW340.14 g/mol
LogP4.19
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate

2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate (PubChem CID 60705783) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate
PubChem CID60705783
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate
SMILESCCC(NC(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrF3NO2/c1-2-10(8-3-5-9(13)6-4-8)17-11(18)19-7-12(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyQJHOWIPTPVTVNK-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]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 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate (CID 60705783) is 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate is CCC(NC(=O)OCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate?
The InChIKey is QJHOWIPTPVTVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-2-10(8-3-5-9(13)6-4-8)17-11(18)19-7-12(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate?
2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate has a molecular weight of 340.14 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate is sourced from PubChem (CID 60705783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).