1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene

C16H12Br2F6 — CID 162007263

IUPAC1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CBr)cc1.FC(F)(F)c1cccc(CBr)c1
InChIInChI=1S/2C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12;9-5-6-2-1-3-7(4-6)8(10,11)12/h2*1-4H,5H2
InChIKeyYSZOUAQNFMEQIH-UHFFFAOYSA-N
MW478.07 g/mol
LogP7.20
Rot. Bonds2

About 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene

1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene (PubChem CID 162007263) has the molecular formula C16H12Br2F6 and a molecular weight of 478.07 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
PubChem CID162007263
Molecular FormulaC16H12Br2F6
Molecular Weight478.07 g/mol
Exact Mass475.92
IUPAC Name1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CBr)cc1.FC(F)(F)c1cccc(CBr)c1
InChIInChI=1S/2C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12;9-5-6-2-1-3-7(4-6)8(10,11)12/h2*1-4H,5H2
InChIKeyYSZOUAQNFMEQIH-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.07
LogP ≤ 57.20
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

[[3-(bromomethyl)phenyl]-difluoromethyl] hypofluorite
CID 176550278
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
1-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzene
CID 139245537
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 80666990
N-[(3-bromo-4-chlorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 83232273
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene (CID 162007263) is 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(CBr)cc1.FC(F)(F)c1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene?
The InChIKey is YSZOUAQNFMEQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12;9-5-6-2-1-3-7(4-6)8(10,11)12/h2*1-4H,5H2.
What are the key properties of 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene?
1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene has a molecular weight of 478.07 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 162007263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).