5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene

C18H16BrF3 — CID 118526379

IUPAC5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
SMILESCC1CC(c2ccccc2C(F)(F)F)c2cc(CBr)ccc21
InChIInChI=1S/C18H16BrF3/c1-11-8-15(16-9-12(10-19)6-7-13(11)16)14-4-2-3-5-17(14)18(20,21)22/h2-7,9,11,15H,8,10H2,1H3
InChIKeyADQIEHZTYDSEOE-UHFFFAOYSA-N
MW369.22 g/mol
LogP6.24
Rot. Bonds2

About 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene

5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene (PubChem CID 118526379) has the molecular formula C18H16BrF3 and a molecular weight of 369.22 g/mol. Its IUPAC name is 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
PubChem CID118526379
Molecular FormulaC18H16BrF3
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
SMILESCC1CC(c2ccccc2C(F)(F)F)c2cc(CBr)ccc21
InChIInChI=1S/C18H16BrF3/c1-11-8-15(16-9-12(10-19)6-7-13(11)16)14-4-2-3-5-17(14)18(20,21)22/h2-7,9,11,15H,8,10H2,1H3
InChIKeyADQIEHZTYDSEOE-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.22
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-(bromomethyl)-2-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 118525837
[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methanol
CID 118525850
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethylpiperidine
CID 107079467
1-(2-bromocyclopropyl)-2-(trifluoromethyl)benzene
CID 130539881
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 44572757
1-(2-methylcyclobutyl)-2-(trifluoromethyl)benzene
CID 118593677
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine
CID 107082789
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
4-(bromomethyl)-2-chloro-1-(trifluoromethyl)benzene
CID 23512765

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene?
The IUPAC name of 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene (CID 118526379) is 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene is CC1CC(c2ccccc2C(F)(F)F)c2cc(CBr)ccc21.
What is the InChIKey of 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene?
The InChIKey is ADQIEHZTYDSEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3/c1-11-8-15(16-9-12(10-19)6-7-13(11)16)14-4-2-3-5-17(14)18(20,21)22/h2-7,9,11,15H,8,10H2,1H3.
What are the key properties of 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene?
5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene has a molecular weight of 369.22 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 118526379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).