2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate

C16H20BrF3O2 — CID 133082126

IUPAC2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate
SMILESCCCC(C)(C)[C@H](C(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrF3O2/c1-4-9-15(2,3)13(11-5-7-12(17)8-6-11)14(21)22-10-16(18,19)20/h5-8,13H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUTNULVYPWXXILC-ZDUSSCGKSA-N
MW381.23 g/mol
LogP5.46
Rot. Bonds6

About 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate

2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate (PubChem CID 133082126) 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)-3,3-dimethylhexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate
PubChem CID133082126
Molecular FormulaC16H20BrF3O2
Molecular Weight381.23 g/mol
Exact Mass380.06
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate
SMILESCCCC(C)(C)[C@H](C(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrF3O2/c1-4-9-15(2,3)13(11-5-7-12(17)8-6-11)14(21)22-10-16(18,19)20/h5-8,13H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUTNULVYPWXXILC-ZDUSSCGKSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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)-3,3-dimethylhexanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate (CID 133082126) is 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate is CCCC(C)(C)[C@H](C(=O)OCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate?
The InChIKey is UTNULVYPWXXILC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrF3O2/c1-4-9-15(2,3)13(11-5-7-12(17)8-6-11)14(21)22-10-16(18,19)20/h5-8,13H,4,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate?
2,2,2-trifluoroethyl (2S)-2-(4-bromophenyl)-3,3-dimethylhexanoate has a molecular weight of 381.23 g/mol, XLogP of 5.46, 6 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)-3,3-dimethylhexanoate is sourced from PubChem (CID 133082126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).