3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile

C16H14F2N2O — CID 107665492

IUPAC3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
SMILESCNC(C)c1cc(F)ccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20-2)13-8-12(17)4-6-15(13)21-16-5-3-11(9-19)7-14(16)18/h3-8,10,20H,1-2H3
InChIKeyIZKXOBIIVAJUHW-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.91
Rot. Bonds4

About 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile

3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile (PubChem CID 107665492) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
PubChem CID107665492
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
SMILESCNC(C)c1cc(F)ccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20-2)13-8-12(17)4-6-15(13)21-16-5-3-11(9-19)7-14(16)18/h3-8,10,20H,1-2H3
InChIKeyIZKXOBIIVAJUHW-UHFFFAOYSA-N
XLogP3.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile
CID 107665547
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
4-(2-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085
3-fluoro-4-[[5-[1-(methylamino)ethyl]-2-pyridinyl]oxy]benzonitrile
CID 107665502
4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile
CID 62970546
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 43657438
1-[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]-N-methylethanamine
CID 107169524
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile (CID 107665492) is 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile is CNC(C)c1cc(F)ccc1Oc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile?
The InChIKey is IZKXOBIIVAJUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-10(20-2)13-8-12(17)4-6-15(13)21-16-5-3-11(9-19)7-14(16)18/h3-8,10,20H,1-2H3.
What are the key properties of 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile?
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile is sourced from PubChem (CID 107665492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).