(1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol

C16H18ClF3N2O2Si — CID 72736484

IUPAC(1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol
SMILESC[Si](C)(C)O[C@H](c1ncncc1F)[C@](O)(CCl)c1ccc(F)cc1F
InChIInChI=1S/C16H18ClF3N2O2Si/c1-25(2,3)24-15(14-13(20)7-21-9-22-14)16(23,8-17)11-5-4-10(18)6-12(11)19/h4-7,9,15,23H,8H2,1-3H3/t15-,16+/m1/s1
InChIKeyBFBVBWRGZPXABF-CVEARBPZSA-N
MW390.87 g/mol
LogP3.91
Rot. Bonds6

About (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol

(1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol (PubChem CID 72736484) has the molecular formula C16H18ClF3N2O2Si and a molecular weight of 390.87 g/mol. Its IUPAC name is (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol.

Molecular Properties

Compound Name(1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol
PubChem CID72736484
Molecular FormulaC16H18ClF3N2O2Si
Molecular Weight390.87 g/mol
Exact Mass390.08
IUPAC Name(1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol
SMILESC[Si](C)(C)O[C@H](c1ncncc1F)[C@](O)(CCl)c1ccc(F)cc1F
InChIInChI=1S/C16H18ClF3N2O2Si/c1-25(2,3)24-15(14-13(20)7-21-9-22-14)16(23,8-17)11-5-4-10(18)6-12(11)19/h4-7,9,15,23H,8H2,1-3H3/t15-,16+/m1/s1
InChIKeyBFBVBWRGZPXABF-CVEARBPZSA-N
XLogP3.91
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol?
The IUPAC name of (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol (CID 72736484) is (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol.
What is the SMILES notation for (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol?
The canonical SMILES for (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol is C[Si](C)(C)O[C@H](c1ncncc1F)[C@](O)(CCl)c1ccc(F)cc1F.
What is the InChIKey of (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol?
The InChIKey is BFBVBWRGZPXABF-CVEARBPZSA-N. The full InChI is InChI=1S/C16H18ClF3N2O2Si/c1-25(2,3)24-15(14-13(20)7-21-9-22-14)16(23,8-17)11-5-4-10(18)6-12(11)19/h4-7,9,15,23H,8H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol?
(1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol has a molecular weight of 390.87 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-chloro-2-(2,4-difluorophenyl)-1-(5-fluoropyrimidin-4-yl)-1-trimethylsilyloxypropan-2-ol is sourced from PubChem (CID 72736484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).