[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate

C20H20ClF3O4 — CID 10716835

IUPAC[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H](COCc1ccccc1)[C@@H](Cl)COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20ClF3O4/c21-17(13-26-11-15-7-3-1-4-8-15)18(28-19(25)20(22,23)24)14-27-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
InChIKeyHDCRZUDAHLGTSJ-ROUUACIJSA-N
MW416.82 g/mol
LogP4.50
Rot. Bonds10

About [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate

[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 10716835) has the molecular formula C20H20ClF3O4 and a molecular weight of 416.82 g/mol. Its IUPAC name is [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate
PubChem CID10716835
Molecular FormulaC20H20ClF3O4
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H](COCc1ccccc1)[C@@H](Cl)COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20ClF3O4/c21-17(13-26-11-15-7-3-1-4-8-15)18(28-19(25)20(22,23)24)14-27-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
InChIKeyHDCRZUDAHLGTSJ-ROUUACIJSA-N
XLogP4.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate (CID 10716835) is [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate is O=C(O[C@@H](COCc1ccccc1)[C@@H](Cl)COCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is HDCRZUDAHLGTSJ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20ClF3O4/c21-17(13-26-11-15-7-3-1-4-8-15)18(28-19(25)20(22,23)24)14-27-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate?
[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 416.82 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10716835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).