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

C14H16FNO2 — CID 140530631

IUPAC2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile
SMILESCOc1ccc(F)cc1C[C@@H]1CC[C@H](CC#N)O1
InChIInChI=1S/C14H16FNO2/c1-17-14-5-2-11(15)8-10(14)9-13-4-3-12(18-13)6-7-16/h2,5,8,12-13H,3-4,6,9H2,1H3/t12-,13+/m1/s1
InChIKeyQMGSXEQQPVJULR-OLZOCXBDSA-N
MW249.28 g/mol
LogP2.84
Rot. Bonds4

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

2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile (PubChem CID 140530631) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile
PubChem CID140530631
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile
SMILESCOc1ccc(F)cc1C[C@@H]1CC[C@H](CC#N)O1
InChIInChI=1S/C14H16FNO2/c1-17-14-5-2-11(15)8-10(14)9-13-4-3-12(18-13)6-7-16/h2,5,8,12-13H,3-4,6,9H2,1H3/t12-,13+/m1/s1
InChIKeyQMGSXEQQPVJULR-OLZOCXBDSA-N
XLogP2.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,5R)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]acetonitrile
CID 67498988
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-[(2R,5S)-5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]ethanamine
CID 44590694
2-[5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]-N-methylethanamine
CID 25258809
[(2R,5S)-5-(5-fluoro-2-methoxyphenyl)oxolan-2-yl]methanamine
CID 140530635
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
2-[[(2S,5R)-5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]methyl]piperidine
CID 67499610
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
3-[(5-fluoro-2-methoxyphenyl)methyl]morpholine
CID 82287541

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile (CID 140530631) is 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile is COc1ccc(F)cc1C[C@@H]1CC[C@H](CC#N)O1.
What is the InChIKey of 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile?
The InChIKey is QMGSXEQQPVJULR-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-17-14-5-2-11(15)8-10(14)9-13-4-3-12(18-13)6-7-16/h2,5,8,12-13H,3-4,6,9H2,1H3/t12-,13+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile?
2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile has a molecular weight of 249.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[(5-fluoro-2-methoxyphenyl)methyl]oxolan-2-yl]acetonitrile is sourced from PubChem (CID 140530631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).