[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate

C10H8BrF3O2 — CID 102527311

IUPAC[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)O[C@@H](c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-6(15)16-9(10(12,13)14)7-3-2-4-8(11)5-7/h2-5,9H,1H3/t9-/m0/s1
InChIKeySYCKCYPBIPIWQB-VIFPVBQESA-N
MW297.07 g/mol
LogP3.62
Rot. Bonds2

About [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate

[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate (PubChem CID 102527311) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
PubChem CID102527311
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)O[C@@H](c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-6(15)16-9(10(12,13)14)7-3-2-4-8(11)5-7/h2-5,9H,1H3/t9-/m0/s1
InChIKeySYCKCYPBIPIWQB-VIFPVBQESA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-1-fluoropropan-2-one
CID 89296594
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485
1-(3-bromophenyl)-2,2,2-trifluoroethanol
CID 23423062
[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate
CID 121016179
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
1-(3-bromophenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914390
2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
CID 65168603
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
1-(3-bromophenyl)-2-chloro-2,2-difluoroethanol
CID 143865225
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
1-(3-bromophenyl)ethyl benzoate
CID 141056018

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate?
The IUPAC name of [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate (CID 102527311) is [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate.
What is the SMILES notation for [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate?
The canonical SMILES for [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate is CC(=O)O[C@@H](c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate?
The InChIKey is SYCKCYPBIPIWQB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-6(15)16-9(10(12,13)14)7-3-2-4-8(11)5-7/h2-5,9H,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate?
[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate has a molecular weight of 297.07 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate is sourced from PubChem (CID 102527311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).