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

C17H17FN2O — CID 43285331

IUPAC2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile
SMILESCNC(C)c1c(F)cccc1Oc1ccc(CC#N)cc1
InChIInChI=1S/C17H17FN2O/c1-12(20-2)17-15(18)4-3-5-16(17)21-14-8-6-13(7-9-14)10-11-19/h3-9,12,20H,10H2,1-2H3
InChIKeyNZDOHPKRSFBDBE-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.96
Rot. Bonds5

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

2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile (PubChem CID 43285331) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile
PubChem CID43285331
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile
SMILESCNC(C)c1c(F)cccc1Oc1ccc(CC#N)cc1
InChIInChI=1S/C17H17FN2O/c1-12(20-2)17-15(18)4-3-5-16(17)21-14-8-6-13(7-9-14)10-11-19/h3-9,12,20H,10H2,1-2H3
InChIKeyNZDOHPKRSFBDBE-UHFFFAOYSA-N
XLogP3.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(1-aminoethyl)-3-fluorophenoxy]phenyl]acetonitrile
CID 43189143
1-[2-fluoro-6-(4-methylphenoxy)phenyl]-N-methylethanamine
CID 43285104
1-[2-(4-bromophenoxy)-6-fluorophenyl]-N-methylethanamine
CID 43285412
1-[2-fluoro-6-[(6-methyl-3-pyridinyl)oxy]phenyl]-N-methylethanamine
CID 62074641
2-fluoro-6-[4-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 43609103
1-[2-(4-bromo-3-methylphenoxy)-6-fluorophenyl]-N-methylethanamine
CID 83140639
1-[2-fluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]-N-methylethanamine
CID 116801808
1-[4-(2,3-difluorophenoxy)phenyl]-N-methylethanamine
CID 63036952
1-[2-fluoro-6-(3-methylbutoxy)phenyl]-N-methylethanamine
CID 43285076
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
[4-[2-[(1S)-1-aminoethyl]-3-fluorophenoxy]phenyl]methanol
CID 78938263
4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile
CID 75443103

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile (CID 43285331) is 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile is CNC(C)c1c(F)cccc1Oc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile?
The InChIKey is NZDOHPKRSFBDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(20-2)17-15(18)4-3-5-16(17)21-14-8-6-13(7-9-14)10-11-19/h3-9,12,20H,10H2,1-2H3.
What are the key properties of 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile?
2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-2-[1-(methylamino)ethyl]phenoxy]phenyl]acetonitrile is sourced from PubChem (CID 43285331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).