1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene

C9H8BrF3 — CID 87148505

IUPAC1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene
SMILES[2H]c1cc(CBr)c(C)c(C(F)(F)F)c1[2H]
InChIInChI=1S/C9H8BrF3/c1-6-7(5-10)3-2-4-8(6)9(11,12)13/h2-4H,5H2,1H3/i2D,4D
InChIKeyYSABBOPLIUMXKY-XRIVEGAOSA-N
MW255.07 g/mol
LogP3.91
Rot. Bonds1

About 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene

1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene (PubChem CID 87148505) has the molecular formula C9H8BrF3 and a molecular weight of 255.07 g/mol. Its IUPAC name is 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene
PubChem CID87148505
Molecular FormulaC9H8BrF3
Molecular Weight255.07 g/mol
Exact Mass253.99
IUPAC Name1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene
SMILES[2H]c1cc(CBr)c(C)c(C(F)(F)F)c1[2H]
InChIInChI=1S/C9H8BrF3/c1-6-7(5-10)3-2-4-8(6)9(11,12)13/h2-4H,5H2,1H3/i2D,4D
InChIKeyYSABBOPLIUMXKY-XRIVEGAOSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 53.91
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

1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene
CID 171009269
1-(bromomethyl)-3,5-dideuterio-2-fluorobenzene
CID 155765719
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
1-(fluoromethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 129042451
1-(bromomethyl)-4-fluoro-2,3-dimethylbenzene
CID 91117287
1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
CID 135742793
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
1-bromo-5-(bromomethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 146676150
4-(bromomethyl)-3-(trifluoromethyl)pyridine
CID 118704049
5-(bromomethyl)-2-chloro-1,3-bis(trifluoromethyl)benzene
CID 134623558

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene (CID 87148505) is 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene is [2H]c1cc(CBr)c(C)c(C(F)(F)F)c1[2H].
What is the InChIKey of 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene?
The InChIKey is YSABBOPLIUMXKY-XRIVEGAOSA-N. The full InChI is InChI=1S/C9H8BrF3/c1-6-7(5-10)3-2-4-8(6)9(11,12)13/h2-4H,5H2,1H3/i2D,4D.
What are the key properties of 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene?
1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene has a molecular weight of 255.07 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4,5-dideuterio-2-methyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87148505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).