2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile

C17H17FN2O — CID 107902677

IUPAC2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
SMILESCCNCc1ccc(OCc2cc(F)ccc2C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-2-20-11-13-3-7-17(8-4-13)21-12-15-9-16(18)6-5-14(15)10-19/h3-9,20H,2,11-12H2,1H3
InChIKeyWOCMOTQONXBSAX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.39
Rot. Bonds6

About 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile

2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107902677) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107902677
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
SMILESCCNCc1ccc(OCc2cc(F)ccc2C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-2-20-11-13-3-7-17(8-4-13)21-12-15-9-16(18)6-5-14(15)10-19/h3-9,20H,2,11-12H2,1H3
InChIKeyWOCMOTQONXBSAX-UHFFFAOYSA-N
XLogP3.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902757
4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile
CID 107906027
2-[[4-(1-aminoethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902665
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479463
2-[2-(ethylamino)ethoxymethyl]-4-fluorobenzonitrile
CID 107906413
N-[[3-[(4-ethylphenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457309
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
4-[[4-(ethylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63889419
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
4-fluoro-2-[(4-propylphenoxy)methyl]aniline
CID 62548026

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile (CID 107902677) is 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile is CCNCc1ccc(OCc2cc(F)ccc2C#N)cc1.
What is the InChIKey of 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is WOCMOTQONXBSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-2-20-11-13-3-7-17(8-4-13)21-12-15-9-16(18)6-5-14(15)10-19/h3-9,20H,2,11-12H2,1H3.
What are the key properties of 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107902677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).