4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile

C15H13FN2O — CID 65362371

IUPAC4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCN)cc2)c(F)c1
InChIInChI=1S/C15H13FN2O/c16-14-9-12(10-18)3-6-15(14)19-13-4-1-11(2-5-13)7-8-17/h1-6,9H,7-8,17H2
InChIKeyYTUVGWPZPBROTQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.99
Rot. Bonds4

About 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile

4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile (PubChem CID 65362371) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
PubChem CID65362371
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCN)cc2)c(F)c1
InChIInChI=1S/C15H13FN2O/c16-14-9-12(10-18)3-6-15(14)19-13-4-1-11(2-5-13)7-8-17/h1-6,9H,7-8,17H2
InChIKeyYTUVGWPZPBROTQ-UHFFFAOYSA-N
XLogP2.99
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-(4-cyano-2-fluorophenoxy)benzamide
CID 43657479
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 28876598
4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile
CID 107666281
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-chloro-4-(4-propylphenoxy)benzonitrile
CID 63513963
4-(4-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile (CID 65362371) is 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(CCN)cc2)c(F)c1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile?
The InChIKey is YTUVGWPZPBROTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-14-9-12(10-18)3-6-15(14)19-13-4-1-11(2-5-13)7-8-17/h1-6,9H,7-8,17H2.
What are the key properties of 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile?
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile has a molecular weight of 256.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 65362371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).