2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate

C16H20BrF3O2 — CID 133082103

IUPAC2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate
SMILESCC(C)CCC[C@H](C(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrF3O2/c1-11(2)4-3-5-14(12-6-8-13(17)9-7-12)15(21)22-10-16(18,19)20/h6-9,11,14H,3-5,10H2,1-2H3/t14-/m0/s1
InChIKeyUXRXEZOHXSQNEI-AWEZNQCLSA-N
MW381.23 g/mol
LogP5.46
Rot. Bonds7

About 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate

2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate (PubChem CID 133082103) has the molecular formula C16H20BrF3O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate
PubChem CID133082103
Molecular FormulaC16H20BrF3O2
Molecular Weight381.23 g/mol
Exact Mass380.06
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate
SMILESCC(C)CCC[C@H](C(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrF3O2/c1-11(2)4-3-5-14(12-6-8-13(17)9-7-12)15(21)22-10-16(18,19)20/h6-9,11,14H,3-5,10H2,1-2H3/t14-/m0/s1
InChIKeyUXRXEZOHXSQNEI-AWEZNQCLSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate (CID 133082103) is 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate is CC(C)CCC[C@H](C(=O)OCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate?
The InChIKey is UXRXEZOHXSQNEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BrF3O2/c1-11(2)4-3-5-14(12-6-8-13(17)9-7-12)15(21)22-10-16(18,19)20/h6-9,11,14H,3-5,10H2,1-2H3/t14-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate?
2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate has a molecular weight of 381.23 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-6-methylheptanoate is sourced from PubChem (CID 133082103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).