tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

C14H17F3O3 — CID 166453104

IUPACtert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESC[C@H](Oc1ccccc1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-9(14(15,16)17)19-11-8-6-5-7-10(11)12(18)20-13(2,3)4/h5-9H,1-4H3/t9-/m0/s1
InChIKeyCDJFNGKEXPMUJZ-VIFPVBQESA-N
MW290.28 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 166453104) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
PubChem CID166453104
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Nametert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESC[C@H](Oc1ccccc1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-9(14(15,16)17)19-11-8-6-5-7-10(11)12(18)20-13(2,3)4/h5-9H,1-4H3/t9-/m0/s1
InChIKeyCDJFNGKEXPMUJZ-VIFPVBQESA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
tert-butyl 2-[2-(1-methoxyethoxy)ethoxy]benzoate
CID 59950369
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
tert-butyl 2-[[(2S)-1-methoxypropan-2-yl]amino]benzoate
CID 150504072
tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate
CID 142638508
tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 134470316
tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
CID 54115982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 166453104) is tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is C[C@H](Oc1ccccc1C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The InChIKey is CDJFNGKEXPMUJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3O3/c1-9(14(15,16)17)19-11-8-6-5-7-10(11)12(18)20-13(2,3)4/h5-9H,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 290.28 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 166453104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).