3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile

C16H14F2N2O — CID 107718208

IUPAC3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](N)c1ccc(OCc2cc(C#N)ccc2F)cc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(7-16(14)18)21-9-12-6-11(8-19)2-5-15(12)17/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyVGSRFFUHDOETOZ-SNVBAGLBSA-N
MW288.30 g/mol
LogP3.44
Rot. Bonds4

About 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile

3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107718208) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107718208
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](N)c1ccc(OCc2cc(C#N)ccc2F)cc1F
InChIInChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(7-16(14)18)21-9-12-6-11(8-19)2-5-15(12)17/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyVGSRFFUHDOETOZ-SNVBAGLBSA-N
XLogP3.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
(1S)-1-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107719182
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107
[4-[(5-cyano-2-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83136877
(1S)-1-[4-[(2-chloro-5-fluorophenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107719001
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
(1R)-1-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 107718259

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile (CID 107718208) is 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile is C[C@@H](N)c1ccc(OCc2cc(C#N)ccc2F)cc1F.
What is the InChIKey of 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is VGSRFFUHDOETOZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-10(20)14-4-3-13(7-16(14)18)21-9-12-6-11(8-19)2-5-15(12)17/h2-7,10H,9,20H2,1H3/t10-/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile?
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107718208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).