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

C28H24Br2F6N2O2 — CID 164983889

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine
SMILESNC1CCc2cc(Br)ccc21.O=C(NC1CCc2cc(Br)ccc21)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14BrF6NO2.C9H10BrN/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;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16H,1,4,9H2,(H,27,28);2-3,5,9H,1,4,11H2
InChIKeyFWMUWGFYGFPLFM-UHFFFAOYSA-N
MW694.31 g/mol
LogP8.80
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine (PubChem CID 164983889) has the molecular formula C28H24Br2F6N2O2 and a molecular weight of 694.31 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine
PubChem CID164983889
Molecular FormulaC28H24Br2F6N2O2
Molecular Weight694.31 g/mol
Exact Mass692.01
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine
SMILESNC1CCc2cc(Br)ccc21.O=C(NC1CCc2cc(Br)ccc21)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14BrF6NO2.C9H10BrN/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;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16H,1,4,9H2,(H,27,28);2-3,5,9H,1,4,11H2
InChIKeyFWMUWGFYGFPLFM-UHFFFAOYSA-N
XLogP8.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.31
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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;5-bromo-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine (CID 164983889) is [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine is NC1CCc2cc(Br)ccc21.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;5-bromo-2,3-dihydro-1H-inden-1-amine?
The InChIKey is FWMUWGFYGFPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF6NO2.C9H10BrN/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;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16H,1,4,9H2,(H,27,28);2-3,5,9H,1,4,11H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine?
[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine has a molecular weight of 694.31 g/mol, XLogP of 8.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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;5-bromo-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 164983889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).