2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile

C12H11F2NO3 — CID 502243

IUPAC2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile
SMILESN#Cc1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F
InChIInChI=1S/C12H11F2NO3/c13-8-2-9(14)7(1-6(8)4-15)11-3-10(17)12(5-16)18-11/h1-2,10-12,16-17H,3,5H2/t10-,11+,12+/m0/s1
InChIKeyMMLWDMXXHOXLDJ-QJPTWQEYSA-N
MW255.22 g/mol
LogP1.02
Rot. Bonds2

About 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile

2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile (PubChem CID 502243) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile.

Molecular Properties

Compound Name2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile
PubChem CID502243
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile
SMILESN#Cc1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F
InChIInChI=1S/C12H11F2NO3/c13-8-2-9(14)7(1-6(8)4-15)11-3-10(17)12(5-16)18-11/h1-2,10-12,16-17H,3,5H2/t10-,11+,12+/m0/s1
InChIKeyMMLWDMXXHOXLDJ-QJPTWQEYSA-N
XLogP1.02
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Deoxyribofuranosyl)-2,4-difluoro-5-methyl-benzene-5'monophosphate
CID 46937086
Phenyl C-2'-deoxyribosyl nucleoside
CID 125255
(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502242
2,4-Difluoro-5-[(1,3-dihydroxy-2-propoxy)methyl]toluene
CID 485345
1,4-Anhydro-2-deoxy-1-C-(2,4-difluorophenyl)-D-erythro-pentitol, (1R)-
CID 502234
(2R,3S,5R)-5-(2,4-difluoro-5-methyl-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502235
(2R,3S,5R)-2-(hydroxymethyl)-5-(2,4,5-trifluorophenyl)tetrahydrofuran-3-ol
CID 502236
1-(2-deoxy-beta-D-ribofuranosyl)-2,4-difluoro-5-iodobenzene
CID 502241
(2R,3S,5S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502247
(2R,3S,5S)-5-(2,4-difluoro-5-methyl-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502248
(2R,3S,5S)-2-(hydroxymethyl)-5-(2,4,5-trifluorophenyl)tetrahydrofuran-3-ol
CID 502249
(2R,3S,5S)-5-(2,4-Difluoro-5-iodo-phenyl)-2-hydroxymethyl-tetrahydro-furan-3-ol
CID 502254

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile?
The IUPAC name of 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile (CID 502243) is 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile.
What is the SMILES notation for 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile?
The canonical SMILES for 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile is N#Cc1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile?
The InChIKey is MMLWDMXXHOXLDJ-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-8-2-9(14)7(1-6(8)4-15)11-3-10(17)12(5-16)18-11/h1-2,10-12,16-17H,3,5H2/t10-,11+,12+/m0/s1.
What are the key properties of 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile?
2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile has a molecular weight of 255.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile is sourced from PubChem (CID 502243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).