1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene

C15H19Br2F3O — CID 79446247

IUPAC1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C15H19Br2F3O/c1-12-5-2-3-6-13(12)14(9-16,10-17)7-4-8-21-11-15(18,19)20/h2-3,5-6H,4,7-11H2,1H3
InChIKeyKORDUUYQIPIYFY-UHFFFAOYSA-N
MW432.12 g/mol
LogP5.38
Rot. Bonds8

About 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene

1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene (PubChem CID 79446247) has the molecular formula C15H19Br2F3O and a molecular weight of 432.12 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene
PubChem CID79446247
Molecular FormulaC15H19Br2F3O
Molecular Weight432.12 g/mol
Exact Mass429.98
IUPAC Name1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C15H19Br2F3O/c1-12-5-2-3-6-13(12)14(9-16,10-17)7-4-8-21-11-15(18,19)20/h2-3,5-6H,4,7-11H2,1H3
InChIKeyKORDUUYQIPIYFY-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.12
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 106706660
2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol
CID 79445713
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
CID 79446848
1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene
CID 79455976
N-methyl-N-[(2-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 86829390
4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
CID 79455454
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene
CID 79456082
1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
CID 82790057
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene (CID 79446247) is 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene is Cc1ccccc1C(CBr)(CBr)CCCOCC(F)(F)F.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene?
The InChIKey is KORDUUYQIPIYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2F3O/c1-12-5-2-3-6-13(12)14(9-16,10-17)7-4-8-21-11-15(18,19)20/h2-3,5-6H,4,7-11H2,1H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene?
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene has a molecular weight of 432.12 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene is sourced from PubChem (CID 79446247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).