bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane

C26H29F3O4 — CID 142540594

IUPACbis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane
SMILESFc1cccc(COC[C@@H]2CCCO2)c1.OCc1cccc(F)c1.OCc1cccc(F)c1
InChIInChI=1S/C12H15FO2.2C7H7FO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;2*8-7-3-1-2-6(4-7)5-9/h1,3-4,7,12H,2,5-6,8-9H2;2*1-4,9H,5H2/t12-;;/m0../s1
InChIKeySEBPFQZOYZDIIC-LTCKWSDVSA-N
MW462.51 g/mol
LogP5.16
Rot. Bonds6

About bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane

bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane (PubChem CID 142540594) has the molecular formula C26H29F3O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane.

Molecular Properties

Compound Namebis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane
PubChem CID142540594
Molecular FormulaC26H29F3O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Namebis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane
SMILESFc1cccc(COC[C@@H]2CCCO2)c1.OCc1cccc(F)c1.OCc1cccc(F)c1
InChIInChI=1S/C12H15FO2.2C7H7FO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;2*8-7-3-1-2-6(4-7)5-9/h1,3-4,7,12H,2,5-6,8-9H2;2*1-4,9H,5H2/t12-;;/m0../s1
InChIKeySEBPFQZOYZDIIC-LTCKWSDVSA-N
XLogP5.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
[3-(oxolan-2-ylmethoxymethyl)phenyl]methylidenehydrazine
CID 168529344
3-(oxan-2-ylmethoxymethyl)benzohydrazide
CID 55212613
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
(2S)-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxolane-2-carboxamide
CID 94111035
4-(oxolan-2-ylmethoxymethyl)-2-phenylbenzoic acid
CID 22014161
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95598403
2-[(3-bromo-4-methoxyphenyl)methoxymethyl]oxolane
CID 54970562
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 11255511
2,4-difluoro-6-hydroxy-N-[3-(oxan-2-ylmethoxymethyl)phenyl]benzamide
CID 71883387
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153

Frequently Asked Questions

What is the IUPAC name of bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane?
The IUPAC name of bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane (CID 142540594) is bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane.
What is the SMILES notation for bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane?
The canonical SMILES for bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane is Fc1cccc(COC[C@@H]2CCCO2)c1.OCc1cccc(F)c1.OCc1cccc(F)c1.
What is the InChIKey of bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane?
The InChIKey is SEBPFQZOYZDIIC-LTCKWSDVSA-N. The full InChI is InChI=1S/C12H15FO2.2C7H7FO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;2*8-7-3-1-2-6(4-7)5-9/h1,3-4,7,12H,2,5-6,8-9H2;2*1-4,9H,5H2/t12-;;/m0../s1.
What are the key properties of bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane?
bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane has a molecular weight of 462.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane is sourced from PubChem (CID 142540594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).