5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile

C17H17FN2O — CID 107879480

IUPAC5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESCC[C@@H](N)c1ccccc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C17H17FN2O/c1-2-16(20)14-5-3-4-6-17(14)21-11-12-7-8-15(18)13(9-12)10-19/h3-9,16H,2,11,20H2,1H3/t16-/m1/s1
InChIKeyXHVVXIBKTBWELU-MRXNPFEDSA-N
MW284.33 g/mol
LogP3.69
Rot. Bonds5

About 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile

5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107879480) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107879480
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESCC[C@@H](N)c1ccccc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C17H17FN2O/c1-2-16(20)14-5-3-4-6-17(14)21-11-12-7-8-15(18)13(9-12)10-19/h3-9,16H,2,11,20H2,1H3/t16-/m1/s1
InChIKeyXHVVXIBKTBWELU-MRXNPFEDSA-N
XLogP3.69
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
2-fluoro-5-[(2-propanoylphenoxy)methyl]benzonitrile
CID 103758745
2-fluoro-5-[(2-fluoro-3-pyridinyl)oxymethyl]benzonitrile
CID 107889224
1-[2-[(2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
CID 114930018
1-[2-[(2-fluorophenyl)methoxy]phenyl]propan-1-amine
CID 18071110
1-[2-[(3-bromophenyl)methoxy]phenyl]propan-1-amine
CID 60879213
(1S)-1-[2-[(4-methoxyphenyl)methoxy]phenyl]propan-1-amine
CID 78932859
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
1-[2-[(4-methoxyphenyl)methoxy]phenyl]propan-1-amine
CID 60879589
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile (CID 107879480) is 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile is CC[C@@H](N)c1ccccc1OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is XHVVXIBKTBWELU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-2-16(20)14-5-3-4-6-17(14)21-11-12-7-8-15(18)13(9-12)10-19/h3-9,16H,2,11,20H2,1H3/t16-/m1/s1.
What are the key properties of 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107879480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).