1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene

C9H8BrF3 — CID 146676084

IUPAC1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene
SMILESCc1c(F)c(C)c(F)c(CBr)c1F
InChIInChI=1S/C9H8BrF3/c1-4-7(11)5(2)9(13)6(3-10)8(4)12/h3H2,1-2H3
InChIKeyGTDMFWMMIAQLII-UHFFFAOYSA-N
MW253.06 g/mol
LogP3.62
Rot. Bonds1

About 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene

1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene (PubChem CID 146676084) has the molecular formula C9H8BrF3 and a molecular weight of 253.06 g/mol. Its IUPAC name is 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene
PubChem CID146676084
Molecular FormulaC9H8BrF3
Molecular Weight253.06 g/mol
Exact Mass251.98
IUPAC Name1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene
SMILESCc1c(F)c(C)c(F)c(CBr)c1F
InChIInChI=1S/C9H8BrF3/c1-4-7(11)5(2)9(13)6(3-10)8(4)12/h3H2,1-2H3
InChIKeyGTDMFWMMIAQLII-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 53.62
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)-2,3,5,6-tetrafluoro-4-(fluoromethyl)benzene
CID 14423019
1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene
CID 12721345
[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium
CID 131875199
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene
CID 166765212
2-(bromomethyl)-1-fluoro-3,4-dimethylbenzene
CID 130925987
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(tribromomethyl)benzene
CID 170603228
1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene
CID 14423018
1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene
CID 77134458
(2,3,5,6-tetrafluoro-4-methylphenyl)methanamine
CID 11183147
1-(bromomethyl)-5-cyclohexyl-2,3,4-trifluoro-6-methylbenzene
CID 174885593
ethane;formaldehyde;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 142404647

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene?
The IUPAC name of 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene (CID 146676084) is 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene?
The canonical SMILES for 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene is Cc1c(F)c(C)c(F)c(CBr)c1F.
What is the InChIKey of 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene?
The InChIKey is GTDMFWMMIAQLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3/c1-4-7(11)5(2)9(13)6(3-10)8(4)12/h3H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene?
1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene has a molecular weight of 253.06 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene is sourced from PubChem (CID 146676084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).