2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate

C19H18BrF3O4 — CID 101260390

IUPAC2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate
SMILESCOc1ccc([C@@](C)(O)C(F)(F)F)c(CCOC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H18BrF3O4/c1-18(25,19(21,22)23)16-8-7-15(26-2)11-13(16)9-10-27-17(24)12-3-5-14(20)6-4-12/h3-8,11,25H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyPUFHYUKTXRYVRO-GOSISDBHSA-N
MW447.25 g/mol
LogP4.63
Rot. Bonds6

About 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate

2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate (PubChem CID 101260390) has the molecular formula C19H18BrF3O4 and a molecular weight of 447.25 g/mol. Its IUPAC name is 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate.

Molecular Properties

Compound Name2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate
PubChem CID101260390
Molecular FormulaC19H18BrF3O4
Molecular Weight447.25 g/mol
Exact Mass446.03
IUPAC Name2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate
SMILESCOc1ccc([C@@](C)(O)C(F)(F)F)c(CCOC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H18BrF3O4/c1-18(25,19(21,22)23)16-8-7-15(26-2)11-13(16)9-10-27-17(24)12-3-5-14(20)6-4-12/h3-8,11,25H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyPUFHYUKTXRYVRO-GOSISDBHSA-N
XLogP4.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate with MolForge

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Related Compounds

1,1,1-trifluoro-2-(4-methoxy-2-propylphenyl)propan-2-ol
CID 20657918
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
1-amino-2,2,2-trifluoro-1-[2-(2-hydroxyethyl)-4-methoxyphenyl]ethanol
CID 163835192
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
2-(2-bromo-5-methoxyphenyl)-1-(4-bromophenyl)ethanone
CID 65327862
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
1-(4-bromophenyl)-2-(2-fluoro-4-methoxyphenyl)ethanone
CID 159564102
2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate?
The IUPAC name of 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate (CID 101260390) is 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate.
What is the SMILES notation for 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate?
The canonical SMILES for 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate is COc1ccc([C@@](C)(O)C(F)(F)F)c(CCOC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate?
The InChIKey is PUFHYUKTXRYVRO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18BrF3O4/c1-18(25,19(21,22)23)16-8-7-15(26-2)11-13(16)9-10-27-17(24)12-3-5-14(20)6-4-12/h3-8,11,25H,9-10H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate?
2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate has a molecular weight of 447.25 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]ethyl 4-bromobenzoate is sourced from PubChem (CID 101260390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).