4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile

C16H15FN2O — CID 107665508

IUPAC4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
SMILESCCC(N)c1ccccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2O/c1-2-14(19)12-5-3-4-6-15(12)20-16-8-7-11(10-18)9-13(16)17/h3-9,14H,2,19H2,1H3
InChIKeyJTVLJDXCEUWANL-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.90
Rot. Bonds4

About 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile

4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile (PubChem CID 107665508) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
PubChem CID107665508
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
SMILESCCC(N)c1ccccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2O/c1-2-14(19)12-5-3-4-6-15(12)20-16-8-7-11(10-18)9-13(16)17/h3-9,14H,2,19H2,1H3
InChIKeyJTVLJDXCEUWANL-UHFFFAOYSA-N
XLogP3.90
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile
CID 103959200
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile
CID 115995713
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
(1R)-1-[2-(2-fluoro-5-methylphenoxy)phenyl]propan-1-amine
CID 103959407
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine
CID 107099969

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile (CID 107665508) is 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile is CCC(N)c1ccccc1Oc1ccc(C#N)cc1F.
What is the InChIKey of 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile?
The InChIKey is JTVLJDXCEUWANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-2-14(19)12-5-3-4-6-15(12)20-16-8-7-11(10-18)9-13(16)17/h3-9,14H,2,19H2,1H3.
What are the key properties of 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile?
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107665508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).