4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile

C16H14ClFN2O — CID 102663705

IUPAC4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
SMILESC[C@H](N)c1cc(F)ccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-10(20)14-7-13(18)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)17/h2-7,10H,9,20H2,1H3/t10-/m0/s1
InChIKeyRMKHSXSVHIZCFE-JTQLQIEISA-N
MW304.75 g/mol
LogP3.95
Rot. Bonds4

About 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile

4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102663705) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102663705
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
SMILESC[C@H](N)c1cc(F)ccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-10(20)14-7-13(18)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)17/h2-7,10H,9,20H2,1H3/t10-/m0/s1
InChIKeyRMKHSXSVHIZCFE-JTQLQIEISA-N
XLogP3.95
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]ethanamine
CID 106861888
2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902706
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
3-chloro-4-[[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102668674
3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102668673
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
(1R)-1-[5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102615238
(1R)-1-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 78933101
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
CID 102616079

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile (CID 102663705) is 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile is C[C@H](N)c1cc(F)ccc1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is RMKHSXSVHIZCFE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10(20)14-7-13(18)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)17/h2-7,10H,9,20H2,1H3/t10-/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile?
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102663705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).