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

C15H14F4N4O — CID 171759731

IUPAC(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESO[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(C1)C2
InChIInChI=1S/C15H14F4N4O/c16-10-1-2-11(12(17)3-10)14(24,7-23-8-20-21-22-23)15(18,19)13-4-9(5-13)6-13/h1-3,8-9,24H,4-7H2/t9?,13?,14-/m1/s1
InChIKeyTZRRFCFPPBGJOZ-OUNPNZQPSA-N
MW342.30 g/mol
LogP2.27
Rot. Bonds5

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

(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759731) has the molecular formula C15H14F4N4O and a molecular weight of 342.30 g/mol. Its IUPAC name is (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID171759731
Molecular FormulaC15H14F4N4O
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESO[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(C1)C2
InChIInChI=1S/C15H14F4N4O/c16-10-1-2-11(12(17)3-10)14(24,7-23-8-20-21-22-23)15(18,19)13-4-9(5-13)6-13/h1-3,8-9,24H,4-7H2/t9?,13?,14-/m1/s1
InChIKeyTZRRFCFPPBGJOZ-OUNPNZQPSA-N
XLogP2.27
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 171759731) is (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(C1)C2.
What is the InChIKey of (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is TZRRFCFPPBGJOZ-OUNPNZQPSA-N. The full InChI is InChI=1S/C15H14F4N4O/c16-10-1-2-11(12(17)3-10)14(24,7-23-8-20-21-22-23)15(18,19)13-4-9(5-13)6-13/h1-3,8-9,24H,4-7H2/t9?,13?,14-/m1/s1.
What are the key properties of (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 342.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).