bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile

C27H28F3NO4 — CID 142540543

IUPACbis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile
SMILESN#C[C@H]1CC[C@@H](COCc2ccc(F)cc2)O1.OCc1ccc(F)cc1.OCc1ccc(F)cc1
InChIInChI=1S/C13H14FNO2.2C7H7FO/c14-11-3-1-10(2-4-11)8-16-9-13-6-5-12(7-15)17-13;2*8-7-3-1-6(5-9)2-4-7/h1-4,12-13H,5-6,8-9H2;2*1-4,9H,5H2/t12-,13+;;/m1../s1
InChIKeyCJCREJZPEVYMPB-VAALMUBNSA-N
MW487.52 g/mol
LogP5.05
Rot. Bonds6

About bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile

bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile (PubChem CID 142540543) has the molecular formula C27H28F3NO4 and a molecular weight of 487.52 g/mol. Its IUPAC name is bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile.

Molecular Properties

Compound Namebis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile
PubChem CID142540543
Molecular FormulaC27H28F3NO4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Namebis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile
SMILESN#C[C@H]1CC[C@@H](COCc2ccc(F)cc2)O1.OCc1ccc(F)cc1.OCc1ccc(F)cc1
InChIInChI=1S/C13H14FNO2.2C7H7FO/c14-11-3-1-10(2-4-11)8-16-9-13-6-5-12(7-15)17-13;2*8-7-3-1-6(5-9)2-4-7/h1-4,12-13H,5-6,8-9H2;2*1-4,9H,5H2/t12-,13+;;/m1../s1
InChIKeyCJCREJZPEVYMPB-VAALMUBNSA-N
XLogP5.05
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile?
The IUPAC name of bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile (CID 142540543) is bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile.
What is the SMILES notation for bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile?
The canonical SMILES for bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile is N#C[C@H]1CC[C@@H](COCc2ccc(F)cc2)O1.OCc1ccc(F)cc1.OCc1ccc(F)cc1.
What is the InChIKey of bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile?
The InChIKey is CJCREJZPEVYMPB-VAALMUBNSA-N. The full InChI is InChI=1S/C13H14FNO2.2C7H7FO/c14-11-3-1-10(2-4-11)8-16-9-13-6-5-12(7-15)17-13;2*8-7-3-1-6(5-9)2-4-7/h1-4,12-13H,5-6,8-9H2;2*1-4,9H,5H2/t12-,13+;;/m1../s1.
What are the key properties of bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile?
bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile has a molecular weight of 487.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-fluorophenyl)methanol);(2R,5S)-5-[(4-fluorophenyl)methoxymethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 142540543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).