2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile

C15H12F2N2O — CID 78938120

IUPAC2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile
SMILESC[C@H](N)c1cc(F)ccc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H12F2N2O/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/t9-/m0/s1
InChIKeyPMKWNCZUPQDQBM-VIFPVBQESA-N
MW274.27 g/mol
LogP3.65
Rot. Bonds3

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

2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile (PubChem CID 78938120) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile
PubChem CID78938120
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile
SMILESC[C@H](N)c1cc(F)ccc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H12F2N2O/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/t9-/m0/s1
InChIKeyPMKWNCZUPQDQBM-VIFPVBQESA-N
XLogP3.65
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile
CID 82975947
2-fluoro-6-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372522
1-[5-fluoro-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 63649355
(1S)-1-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 28971365
(1R)-1-[2-(4-chloro-2-methylphenoxy)-5-fluorophenyl]ethanamine
CID 29275289
(1S)-1-[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 104940716
1-(5-fluoro-2-quinolin-8-yloxyphenyl)ethanamine
CID 43212382
4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile
CID 11702559
1-[2-(2,5-difluorophenoxy)phenyl]ethanamine
CID 55168326
2-fluoro-6-(4-propan-2-yloxyphenoxy)benzonitrile
CID 154966368
2-fluoro-6-(4-propan-2-ylphenoxy)benzonitrile
CID 79513583
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile (CID 78938120) is 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile is C[C@H](N)c1cc(F)ccc1Oc1cccc(F)c1C#N.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile?
The InChIKey is PMKWNCZUPQDQBM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12F2N2O/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/t9-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile?
2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 78938120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).