1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene

C16H14BrF3 — CID 103304101

IUPAC1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene
SMILESCC(C)(c1ccccc1)C(Br)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H14BrF3/c1-16(2,10-6-4-3-5-7-10)15(17)11-8-13(19)14(20)9-12(11)18/h3-9,15H,1-2H3
InChIKeyYKJMKUMIYAMQFG-UHFFFAOYSA-N
MW343.19 g/mol
LogP5.52
Rot. Bonds3

About 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene

1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene (PubChem CID 103304101) has the molecular formula C16H14BrF3 and a molecular weight of 343.19 g/mol. Its IUPAC name is 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene
PubChem CID103304101
Molecular FormulaC16H14BrF3
Molecular Weight343.19 g/mol
Exact Mass342.02
IUPAC Name1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene
SMILESCC(C)(c1ccccc1)C(Br)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H14BrF3/c1-16(2,10-6-4-3-5-7-10)15(17)11-8-13(19)14(20)9-12(11)18/h3-9,15H,1-2H3
InChIKeyYKJMKUMIYAMQFG-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.19
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-chloro-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene
CID 103303605
1-(1-chloro-2-methyl-2-phenylpropyl)-2,4-difluorobenzene
CID 63433916
1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
CID 105399802
1-(2-fluorophenyl)-2-methyl-2-phenylpropan-1-ol
CID 55180552
1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene
CID 63437312
(3-fluoro-2-methylbutan-2-yl)benzene
CID 69013653
1-(2,3-difluorophenyl)-2-methyl-2-phenylpropan-1-ol
CID 63989633
2-bromo-4-(1-chloro-2-methyl-2-phenylpropyl)-1-fluorobenzene
CID 79743215
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
CID 103396341
2-(1-chloro-2-methyl-2-phenylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63427388
2,4-dimethyl-4-phenylpent-1-en-3-ol
CID 115817266
1,1,1-trifluoro-3-methyl-3-phenylbutan-2-ol
CID 66466095

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene?
The IUPAC name of 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene (CID 103304101) is 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene?
The canonical SMILES for 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene is CC(C)(c1ccccc1)C(Br)c1cc(F)c(F)cc1F.
What is the InChIKey of 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene?
The InChIKey is YKJMKUMIYAMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3/c1-16(2,10-6-4-3-5-7-10)15(17)11-8-13(19)14(20)9-12(11)18/h3-9,15H,1-2H3.
What are the key properties of 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene?
1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene has a molecular weight of 343.19 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene is sourced from PubChem (CID 103304101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).