1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol

C18H18BrF3O2 — CID 72705207

IUPAC1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol
SMILESCC(C)c1cc(C(O)C(F)(F)F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C18H18BrF3O2/c1-11(2)14-8-13(17(23)18(20,21)22)9-15(19)16(14)24-10-12-6-4-3-5-7-12/h3-9,11,17,23H,10H2,1-2H3
InChIKeyCTIGPCUOOYAKJY-UHFFFAOYSA-N
MW403.24 g/mol
LogP5.75
Rot. Bonds5

About 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol

1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol (PubChem CID 72705207) has the molecular formula C18H18BrF3O2 and a molecular weight of 403.24 g/mol. Its IUPAC name is 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol
PubChem CID72705207
Molecular FormulaC18H18BrF3O2
Molecular Weight403.24 g/mol
Exact Mass402.04
IUPAC Name1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol
SMILESCC(C)c1cc(C(O)C(F)(F)F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C18H18BrF3O2/c1-11(2)14-8-13(17(23)18(20,21)22)9-15(19)16(14)24-10-12-6-4-3-5-7-12/h3-9,11,17,23H,10H2,1-2H3
InChIKeyCTIGPCUOOYAKJY-UHFFFAOYSA-N
XLogP5.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.24
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
CID 164892875
1-(2-phenylmethoxy-3-propan-2-ylphenyl)ethanol
CID 170547313
1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)ethanol;methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethanol;1-(4-methoxy-3-methyl-5-propan-2-ylphenyl)ethanol;1-(4-phenoxy-3-propan-2-ylphenyl)ethanol;1-[4-phenylmethoxy-3,5-di(propan-2-yl)phenyl]ethanol;1-(4-phenylmethoxy-3-propan-2-ylphenyl)ethanol
CID 157095621
5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043
1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone
CID 164894789
(1S)-1-(2-bromo-5-phenylmethoxyphenyl)ethanol
CID 171991585
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol (CID 72705207) is 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol is CC(C)c1cc(C(O)C(F)(F)F)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol?
The InChIKey is CTIGPCUOOYAKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3O2/c1-11(2)14-8-13(17(23)18(20,21)22)9-15(19)16(14)24-10-12-6-4-3-5-7-12/h3-9,11,17,23H,10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol?
1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol has a molecular weight of 403.24 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 72705207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).