(2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol

C14H12ClF3N2O — CID 86326087

IUPAC(2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
SMILESC[C@@H](c1ncnc(Cl)c1F)[C@](C)(O)c1ccc(F)cc1F
InChIInChI=1S/C14H12ClF3N2O/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17/h3-7,21H,1-2H3/t7-,14-/m0/s1
InChIKeyWGWRADFMZDPUIH-WJWGPLDTSA-N
MW316.71 g/mol
LogP3.56
Rot. Bonds3

About (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol

(2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol (PubChem CID 86326087) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
PubChem CID86326087
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name(2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol
SMILESC[C@@H](c1ncnc(Cl)c1F)[C@](C)(O)c1ccc(F)cc1F
InChIInChI=1S/C14H12ClF3N2O/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17/h3-7,21H,1-2H3/t7-,14-/m0/s1
InChIKeyWGWRADFMZDPUIH-WJWGPLDTSA-N
XLogP3.56
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol?
The IUPAC name of (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol (CID 86326087) is (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol?
The canonical SMILES for (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol is C[C@@H](c1ncnc(Cl)c1F)[C@](C)(O)c1ccc(F)cc1F.
What is the InChIKey of (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol?
The InChIKey is WGWRADFMZDPUIH-WJWGPLDTSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17/h3-7,21H,1-2H3/t7-,14-/m0/s1.
What are the key properties of (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol?
(2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol has a molecular weight of 316.71 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol is sourced from PubChem (CID 86326087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).