2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile

C16H20FNO2 — CID 25258804

IUPAC2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile
SMILESCOc1ccc(F)cc1CCC[C@@H]1CC[C@@H](CC#N)O1
InChIInChI=1S/C16H20FNO2/c1-19-16-8-5-13(17)11-12(16)3-2-4-14-6-7-15(20-14)9-10-18/h5,8,11,14-15H,2-4,6-7,9H2,1H3/t14-,15+/m1/s1
InChIKeyWXIAWVQMLCAUDZ-CABCVRRESA-N
MW277.34 g/mol
LogP3.62
Rot. Bonds6

About 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile

2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile (PubChem CID 25258804) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile
PubChem CID25258804
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile
SMILESCOc1ccc(F)cc1CCC[C@@H]1CC[C@@H](CC#N)O1
InChIInChI=1S/C16H20FNO2/c1-19-16-8-5-13(17)11-12(16)3-2-4-14-6-7-15(20-14)9-10-18/h5,8,11,14-15H,2-4,6-7,9H2,1H3/t14-,15+/m1/s1
InChIKeyWXIAWVQMLCAUDZ-CABCVRRESA-N
XLogP3.62
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.62
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
2-[(2R,5S)-5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]ethanamine
CID 44590694
2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile
CID 67498988
2-[5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]-N-methylethanamine
CID 25258809
2-[[(2S,5R)-5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]methyl]piperidine
CID 67499610
[(2S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]methanamine
CID 143195185
5-(5-fluoro-2-methoxyphenyl)-N-[5-(5-fluoro-2-methoxyphenyl)pentyl]pentan-1-amine
CID 143286054
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
O-[4-(5-fluoro-2-methoxyphenyl)butyl]hydroxylamine
CID 95441631
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
3-(5-fluoro-2-methoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 82782140
3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
CID 115231191

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile (CID 25258804) is 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile is COc1ccc(F)cc1CCC[C@@H]1CC[C@@H](CC#N)O1.
What is the InChIKey of 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile?
The InChIKey is WXIAWVQMLCAUDZ-CABCVRRESA-N. The full InChI is InChI=1S/C16H20FNO2/c1-19-16-8-5-13(17)11-12(16)3-2-4-14-6-7-15(20-14)9-10-18/h5,8,11,14-15H,2-4,6-7,9H2,1H3/t14-,15+/m1/s1.
What are the key properties of 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile?
2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile has a molecular weight of 277.34 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-[3-(5-fluoro-2-methoxyphenyl)propyl]oxolan-2-yl]acetonitrile is sourced from PubChem (CID 25258804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).