[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate

C20H16BrF6NO2 — CID 155181474

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21
InChIInChI=1S/C20H16BrF6NO2/c1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27/h2,4,6-9,17H,3,5,10H2,1H3
InChIKeyTUWRUPMZEHOMBR-UHFFFAOYSA-N
MW496.25 g/mol
LogP6.74
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate (PubChem CID 155181474) has the molecular formula C20H16BrF6NO2 and a molecular weight of 496.25 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
PubChem CID155181474
Molecular FormulaC20H16BrF6NO2
Molecular Weight496.25 g/mol
Exact Mass495.03
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21
InChIInChI=1S/C20H16BrF6NO2/c1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27/h2,4,6-9,17H,3,5,10H2,1H3
InChIKeyTUWRUPMZEHOMBR-UHFFFAOYSA-N
XLogP6.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.25
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate 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 [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate (CID 155181474) is [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate?
The InChIKey is TUWRUPMZEHOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF6NO2/c1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27/h2,4,6-9,17H,3,5,10H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate has a molecular weight of 496.25 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate is sourced from PubChem (CID 155181474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).