(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile

C14H18FNO2 — CID 163904685

IUPAC(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile
SMILESCC[C@H](OC[C@H](C)C#N)c1cc(F)ccc1OC
InChIInChI=1S/C14H18FNO2/c1-4-13(18-9-10(2)8-16)12-7-11(15)5-6-14(12)17-3/h5-7,10,13H,4,9H2,1-3H3/t10-,13+/m1/s1
InChIKeyQMXKTMDLQDBDSZ-MFKMUULPSA-N
MW251.30 g/mol
LogP3.46
Rot. Bonds6

About (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile

(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile (PubChem CID 163904685) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile
PubChem CID163904685
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile
SMILESCC[C@H](OC[C@H](C)C#N)c1cc(F)ccc1OC
InChIInChI=1S/C14H18FNO2/c1-4-13(18-9-10(2)8-16)12-7-11(15)5-6-14(12)17-3/h5-7,10,13H,4,9H2,1-3H3/t10-,13+/m1/s1
InChIKeyQMXKTMDLQDBDSZ-MFKMUULPSA-N
XLogP3.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-fluoro-2-methoxyphenyl)ethyl]pentan-3-amine
CID 43728729
3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile
CID 142550262
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutoxy]ethanol
CID 129227461
(1R)-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 79002413
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 142421118
1-(5-fluoro-2-methoxyphenyl)butane-1,2-diamine
CID 165347841
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171268211
[1-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]hydrazine
CID 105330779
3-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 82781916

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile (CID 163904685) is (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile is CC[C@H](OC[C@H](C)C#N)c1cc(F)ccc1OC.
What is the InChIKey of (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile?
The InChIKey is QMXKTMDLQDBDSZ-MFKMUULPSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-4-13(18-9-10(2)8-16)12-7-11(15)5-6-14(12)17-3/h5-7,10,13H,4,9H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile?
(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile has a molecular weight of 251.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile is sourced from PubChem (CID 163904685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).