(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

C18H20F4N4O2 — CID 171759108

IUPAC(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCC(C)(O)C12CC(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)(C1)C2
InChIInChI=1S/C18H20F4N4O2/c1-14(2,27)15-6-16(7-15,8-15)18(21,22)17(28,9-26-10-23-24-25-26)12-4-3-11(19)5-13(12)20/h3-5,10,27-28H,6-9H2,1-2H3/t15?,16?,17-/m1/s1
InChIKeyMGTNYOMTHRVMJN-OFLPRAFFSA-N
MW400.38 g/mol
LogP2.42
Rot. Bonds6

About (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759108) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID171759108
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCC(C)(O)C12CC(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)(C1)C2
InChIInChI=1S/C18H20F4N4O2/c1-14(2,27)15-6-16(7-15,8-15)18(21,22)17(28,9-26-10-23-24-25-26)12-4-3-11(19)5-13(12)20/h3-5,10,27-28H,6-9H2,1-2H3/t15?,16?,17-/m1/s1
InChIKeyMGTNYOMTHRVMJN-OFLPRAFFSA-N
XLogP2.42
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759108) is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is CC(C)(O)C12CC(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)(C1)C2.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is MGTNYOMTHRVMJN-OFLPRAFFSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-14(2,27)15-6-16(7-15,8-15)18(21,22)17(28,9-26-10-23-24-25-26)12-4-3-11(19)5-13(12)20/h3-5,10,27-28H,6-9H2,1-2H3/t15?,16?,17-/m1/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 400.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).