2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile

C15H12BrFN2O — CID 82975947

IUPAC2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile
SMILESCC(N)c1cc(Br)ccc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H12BrFN2O/c1-9(19)11-7-10(16)5-6-15(11)20-14-4-2-3-13(17)12(14)8-18/h2-7,9H,19H2,1H3
InChIKeyDLYPHKQRNRTENH-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.27
Rot. Bonds3

About 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile

2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile (PubChem CID 82975947) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile
PubChem CID82975947
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile
SMILESCC(N)c1cc(Br)ccc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H12BrFN2O/c1-9(19)11-7-10(16)5-6-15(11)20-14-4-2-3-13(17)12(14)8-18/h2-7,9H,19H2,1H3
InChIKeyDLYPHKQRNRTENH-UHFFFAOYSA-N
XLogP4.27
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile
CID 78938120
(1S)-1-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 28971365
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 82976372
(1S)-1-[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 104940716
2-(4-bromophenoxy)-6-fluorobenzonitrile
CID 9029439
1-[2-(4-bromo-2-fluorophenoxy)-6-fluorophenyl]ethanamine
CID 43123461
2-fluoro-6-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372522
2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
CID 114672362
(1R)-1-[5-bromo-2-[(2,3-difluorophenyl)methoxy]phenyl]ethanamine
CID 78936952
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanamine
CID 82975717
2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile
CID 107087791
1-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethanamine
CID 62370026

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile (CID 82975947) is 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile is CC(N)c1cc(Br)ccc1Oc1cccc(F)c1C#N.
What is the InChIKey of 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile?
The InChIKey is DLYPHKQRNRTENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-9(19)11-7-10(16)5-6-15(11)20-14-4-2-3-13(17)12(14)8-18/h2-7,9H,19H2,1H3.
What are the key properties of 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile?
2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile has a molecular weight of 335.18 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 82975947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).