4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile

C16H15FN2O2 — CID 107665589

IUPAC4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
SMILESCOc1cccc(Oc2ccc(C#N)cc2F)c1C(C)N
InChIInChI=1S/C16H15FN2O2/c1-10(19)16-14(20-2)4-3-5-15(16)21-13-7-6-11(9-18)8-12(13)17/h3-8,10H,19H2,1-2H3
InChIKeyDAMNESHOJJUAMY-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.52
Rot. Bonds4

About 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile

4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile (PubChem CID 107665589) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
PubChem CID107665589
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
SMILESCOc1cccc(Oc2ccc(C#N)cc2F)c1C(C)N
InChIInChI=1S/C16H15FN2O2/c1-10(19)16-14(20-2)4-3-5-15(16)21-13-7-6-11(9-18)8-12(13)17/h3-8,10H,19H2,1-2H3
InChIKeyDAMNESHOJJUAMY-UHFFFAOYSA-N
XLogP3.52
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107665492
1-[2-(4-bromo-2-fluorophenoxy)-6-fluorophenyl]ethanamine
CID 43123461
4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
CID 55292784

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile (CID 107665589) is 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile is COc1cccc(Oc2ccc(C#N)cc2F)c1C(C)N.
What is the InChIKey of 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile?
The InChIKey is DAMNESHOJJUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-10(19)16-14(20-2)4-3-5-15(16)21-13-7-6-11(9-18)8-12(13)17/h3-8,10H,19H2,1-2H3.
What are the key properties of 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile?
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107665589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).