2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile

C13H14FNO2 — CID 67498988

IUPAC2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile
SMILESCOc1ccc(F)cc1[C@H]1CC[C@@H](CC#N)O1
InChIInChI=1S/C13H14FNO2/c1-16-12-4-2-9(14)8-11(12)13-5-3-10(17-13)6-7-15/h2,4,8,10,13H,3,5-6H2,1H3/t10-,13+/m0/s1
InChIKeyPOBGJRBZLFMWFX-GXFFZTMASA-N
MW235.26 g/mol
LogP2.97
Rot. Bonds3

About 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile

2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile (PubChem CID 67498988) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile
PubChem CID67498988
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile
SMILESCOc1ccc(F)cc1[C@H]1CC[C@@H](CC#N)O1
InChIInChI=1S/C13H14FNO2/c1-16-12-4-2-9(14)8-11(12)13-5-3-10(17-13)6-7-15/h2,4,8,10,13H,3,5-6H2,1H3/t10-,13+/m0/s1
InChIKeyPOBGJRBZLFMWFX-GXFFZTMASA-N
XLogP2.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile
CID 140530631
[(2R,5S)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]methanamine
CID 140530635
2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile
CID 25258804
[(2S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]methanamine
CID 143195185
2-cyclopentyl-4-fluoro-1-methoxybenzene
CID 67457026
2-[(2R,5S)-5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]ethanamine
CID 44590694
3-amino-5-(5-fluoro-2-methoxyphenyl)oxolan-2-one
CID 82158890
2-[5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]-N-methylethanamine
CID 25258809
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
[2-(5-fluoro-2-methoxyphenyl)cyclohexyl]methanamine
CID 82782278
(2S)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 55277653

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile (CID 67498988) is 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile is COc1ccc(F)cc1[C@H]1CC[C@@H](CC#N)O1.
What is the InChIKey of 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile?
The InChIKey is POBGJRBZLFMWFX-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14FNO2/c1-16-12-4-2-9(14)8-11(12)13-5-3-10(17-13)6-7-15/h2,4,8,10,13H,3,5-6H2,1H3/t10-,13+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile?
2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile has a molecular weight of 235.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile is sourced from PubChem (CID 67498988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).