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

C19H14BrF6NO2 — CID 155181467

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESO=C(NC1CCc2cc(Br)ccc21)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14BrF6NO2/c20-14-2-3-15-11(7-14)1-4-16(15)27-17(28)29-9-10-5-12(18(21,22)23)8-13(6-10)19(24,25)26/h2-3,5-8,16H,1,4,9H2,(H,27,28)
InChIKeyOWKBPDXDWFWRFF-UHFFFAOYSA-N
MW482.22 g/mol
LogP6.40
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (PubChem CID 155181467) has the molecular formula C19H14BrF6NO2 and a molecular weight of 482.22 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
PubChem CID155181467
Molecular FormulaC19H14BrF6NO2
Molecular Weight482.22 g/mol
Exact Mass481.01
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESO=C(NC1CCc2cc(Br)ccc21)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14BrF6NO2/c20-14-2-3-15-11(7-14)1-4-16(15)27-17(28)29-9-10-5-12(18(21,22)23)8-13(6-10)19(24,25)26/h2-3,5-8,16H,1,4,9H2,(H,27,28)
InChIKeyOWKBPDXDWFWRFF-UHFFFAOYSA-N
XLogP6.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.22
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (CID 155181467) is [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is O=C(NC1CCc2cc(Br)ccc21)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The InChIKey is OWKBPDXDWFWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF6NO2/c20-14-2-3-15-11(7-14)1-4-16(15)27-17(28)29-9-10-5-12(18(21,22)23)8-13(6-10)19(24,25)26/h2-3,5-8,16H,1,4,9H2,(H,27,28).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate has a molecular weight of 482.22 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is sourced from PubChem (CID 155181467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).