(2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol

C18H20F2O3 — CID 121455314

IUPAC(2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol
SMILESCOc1ccc(C[C@H](COc2ccc(F)cc2F)[C@H](C)O)cc1
InChIInChI=1S/C18H20F2O3/c1-12(21)14(9-13-3-6-16(22-2)7-4-13)11-23-18-8-5-15(19)10-17(18)20/h3-8,10,12,14,21H,9,11H2,1-2H3/t12-,14+/m0/s1
InChIKeyWACHOHJDTQCLDK-GXTWGEPZSA-N
MW322.35 g/mol
LogP3.59
Rot. Bonds7

About (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol

(2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol (PubChem CID 121455314) has the molecular formula C18H20F2O3 and a molecular weight of 322.35 g/mol. Its IUPAC name is (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol
PubChem CID121455314
Molecular FormulaC18H20F2O3
Molecular Weight322.35 g/mol
Exact Mass322.14
IUPAC Name(2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol
SMILESCOc1ccc(C[C@H](COc2ccc(F)cc2F)[C@H](C)O)cc1
InChIInChI=1S/C18H20F2O3/c1-12(21)14(9-13-3-6-16(22-2)7-4-13)11-23-18-8-5-15(19)10-17(18)20/h3-8,10,12,14,21H,9,11H2,1-2H3/t12-,14+/m0/s1
InChIKeyWACHOHJDTQCLDK-GXTWGEPZSA-N
XLogP3.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenoxy)-1-(2,5-dimethoxyphenyl)ethanol
CID 110907757
N-[1,2-bis(4-methoxyphenyl)ethyl]-2-(2,4-difluorophenoxy)acetamide
CID 43060292
2-(3-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)ethanol
CID 62622685
1-[3-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 115582214
3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
CID 112509119
1-(2,6-difluoro-4-methoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 61099781
(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
1-(2-chloro-4-fluorophenyl)-2-(4-methoxyphenyl)ethanol
CID 63017689
1-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]propan-2-amine
CID 107700785
1-(2,4-difluorophenoxy)-3-phenoxypropan-2-ol
CID 109415416
5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 19627149
2-(2,4-difluorophenoxy)-1-(2,4-dimethoxyphenyl)ethanone
CID 78790506

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol?
The IUPAC name of (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol (CID 121455314) is (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol.
What is the SMILES notation for (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol?
The canonical SMILES for (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol is COc1ccc(C[C@H](COc2ccc(F)cc2F)[C@H](C)O)cc1.
What is the InChIKey of (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol?
The InChIKey is WACHOHJDTQCLDK-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H20F2O3/c1-12(21)14(9-13-3-6-16(22-2)7-4-13)11-23-18-8-5-15(19)10-17(18)20/h3-8,10,12,14,21H,9,11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol?
(2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol has a molecular weight of 322.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2,4-difluorophenoxy)methyl]-4-(4-methoxyphenyl)butan-2-ol is sourced from PubChem (CID 121455314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).