[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate

C15H10BrF3O2 — CID 131870725

IUPAC[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
SMILESO=C(OC(c1ccc(Br)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H10BrF3O2/c16-12-8-6-10(7-9-12)13(15(17,18)19)21-14(20)11-4-2-1-3-5-11/h1-9,13H
InChIKeyMMODYWIYGNZTSJ-UHFFFAOYSA-N
MW359.14 g/mol
LogP4.91
Rot. Bonds3

About [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate

[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate (PubChem CID 131870725) has the molecular formula C15H10BrF3O2 and a molecular weight of 359.14 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
PubChem CID131870725
Molecular FormulaC15H10BrF3O2
Molecular Weight359.14 g/mol
Exact Mass357.98
IUPAC Name[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
SMILESO=C(OC(c1ccc(Br)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H10BrF3O2/c16-12-8-6-10(7-9-12)13(15(17,18)19)21-14(20)11-4-2-1-3-5-11/h1-9,13H
InChIKeyMMODYWIYGNZTSJ-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91730810
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
[(1R,3R)-3-hydroxy-2,2-dimethyl-1,3-diphenylpropyl] benzoate
CID 15182984
[hydroxy(phenyl)methyl] benzoate
CID 22715526
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
1-(3-bromophenyl)ethyl benzoate
CID 141056018
2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
CID 10301428
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate?
The IUPAC name of [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate (CID 131870725) is [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate.
What is the SMILES notation for [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate?
The canonical SMILES for [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate is O=C(OC(c1ccc(Br)cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate?
The InChIKey is MMODYWIYGNZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O2/c16-12-8-6-10(7-9-12)13(15(17,18)19)21-14(20)11-4-2-1-3-5-11/h1-9,13H.
What are the key properties of [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate?
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate has a molecular weight of 359.14 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate is sourced from PubChem (CID 131870725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).