ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile

C18H20FNO — CID 143144080

IUPACethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
SMILESCC.COc1ccc(C(C)c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C16H14FNO.C2H6/c1-11(13-5-3-12(10-18)4-6-13)14-7-8-16(19-2)15(17)9-14;1-2/h3-9,11H,1-2H3;1-2H3
InChIKeyYKQBMQUWEZUUPM-UHFFFAOYSA-N
MW285.36 g/mol
LogP4.88
Rot. Bonds3

About ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile

ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile (PubChem CID 143144080) has the molecular formula C18H20FNO and a molecular weight of 285.36 g/mol. Its IUPAC name is ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
PubChem CID143144080
Molecular FormulaC18H20FNO
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC Nameethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
SMILESCC.COc1ccc(C(C)c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C16H14FNO.C2H6/c1-11(13-5-3-12(10-18)4-6-13)14-7-8-16(19-2)15(17)9-14;1-2/h3-9,11H,1-2H3;1-2H3
InChIKeyYKQBMQUWEZUUPM-UHFFFAOYSA-N
XLogP4.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
CID 43722799
2-(4-cyanophenoxy)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]propanamide
CID 46650681
4-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941631
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
CID 109416668
2-fluoro-1-methoxy-4-(1-methylsulfanylethyl)benzene
CID 149183279
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile
CID 154709131
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile?
The IUPAC name of ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile (CID 143144080) is ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile.
What is the SMILES notation for ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile?
The canonical SMILES for ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile is CC.COc1ccc(C(C)c2ccc(C#N)cc2)cc1F.
What is the InChIKey of ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile?
The InChIKey is YKQBMQUWEZUUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO.C2H6/c1-11(13-5-3-12(10-18)4-6-13)14-7-8-16(19-2)15(17)9-14;1-2/h3-9,11H,1-2H3;1-2H3.
What are the key properties of ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile?
ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile has a molecular weight of 285.36 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile is sourced from PubChem (CID 143144080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).