5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole

C36H31Br2F6N3 — CID 160655886

IUPAC5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
SMILESBrc1ccc2c(c1)CCC2.FC(F)(F)c1ccc(CBr)cc1.FC(F)(F)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1
InChIInChI=1S/C19H16F3N3.C9H9Br.C8H6BrF3/c20-19(21,22)17-4-1-13(2-5-17)12-25-8-7-15-9-14(3-6-18(15)25)16-10-23-24-11-16;10-9-5-4-7-2-1-3-8(7)6-9;9-5-6-1-3-7(4-2-6)8(10,11)12/h1-6,9-11H,7-8,12H2,(H,23,24);4-6H,1-3H2;1-4H,5H2
InChIKeyRLASMGHURGVMDY-UHFFFAOYSA-N
MW779.46 g/mol
LogP11.20
Rot. Bonds4

About 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole

5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole (PubChem CID 160655886) has the molecular formula C36H31Br2F6N3 and a molecular weight of 779.46 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
PubChem CID160655886
Molecular FormulaC36H31Br2F6N3
Molecular Weight779.46 g/mol
Exact Mass777.08
IUPAC Name5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
SMILESBrc1ccc2c(c1)CCC2.FC(F)(F)c1ccc(CBr)cc1.FC(F)(F)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1
InChIInChI=1S/C19H16F3N3.C9H9Br.C8H6BrF3/c20-19(21,22)17-4-1-13(2-5-17)12-25-8-7-15-9-14(3-6-18(15)25)16-10-23-24-11-16;10-9-5-4-7-2-1-3-8(7)6-9;9-5-6-1-3-7(4-2-6)8(10,11)12/h1-6,9-11H,7-8,12H2,(H,23,24);4-6H,1-3H2;1-4H,5H2
InChIKeyRLASMGHURGVMDY-UHFFFAOYSA-N
XLogP11.20
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.46
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
CID 158895637
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-propan-2-ylbenzene;1-[(4-propan-2-ylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
CID 158452383
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
CID 159074083

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
The IUPAC name of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole (CID 160655886) is 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole is Brc1ccc2c(c1)CCC2.FC(F)(F)c1ccc(CBr)cc1.FC(F)(F)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
The InChIKey is RLASMGHURGVMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3.C9H9Br.C8H6BrF3/c20-19(21,22)17-4-1-13(2-5-17)12-25-8-7-15-9-14(3-6-18(15)25)16-10-23-24-11-16;10-9-5-4-7-2-1-3-8(7)6-9;9-5-6-1-3-7(4-2-6)8(10,11)12/h1-6,9-11H,7-8,12H2,(H,23,24);4-6H,1-3H2;1-4H,5H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole has a molecular weight of 779.46 g/mol, XLogP of 11.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole is sourced from PubChem (CID 160655886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).