4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile

C16H14F2N2O — CID 107700296

IUPAC4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(F)cc2CCN)c(F)c1
InChIInChI=1S/C16H14F2N2O/c17-14-3-4-16(12(8-14)5-6-19)21-10-13-2-1-11(9-20)7-15(13)18/h1-4,7-8H,5-6,10,19H2
InChIKeyHJFARNLQNIBJEB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.92
Rot. Bonds5

About 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile

4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 107700296) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
PubChem CID107700296
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(F)cc2CCN)c(F)c1
InChIInChI=1S/C16H14F2N2O/c17-14-3-4-16(12(8-14)5-6-19)21-10-13-2-1-11(9-20)7-15(13)18/h1-4,7-8H,5-6,10,19H2
InChIKeyHJFARNLQNIBJEB-UHFFFAOYSA-N
XLogP2.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
2-[2-[(2,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 107700281
2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906833
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
2-[5-fluoro-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 107700182
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 79799520
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile (CID 107700296) is 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2ccc(F)cc2CCN)c(F)c1.
What is the InChIKey of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is HJFARNLQNIBJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c17-14-3-4-16(12(8-14)5-6-19)21-10-13-2-1-11(9-20)7-15(13)18/h1-4,7-8H,5-6,10,19H2.
What are the key properties of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile?
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 288.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 107700296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).