2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile

C16H14ClFN2O — CID 107906833

IUPAC2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc(Cl)cc1CCN
InChIInChI=1S/C16H14ClFN2O/c17-14-2-4-16(11(7-14)5-6-19)21-10-13-8-15(18)3-1-12(13)9-20/h1-4,7-8H,5-6,10,19H2
InChIKeyRDNBCMMUVSCLGX-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.43
Rot. Bonds5

About 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile

2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107906833) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107906833
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc(Cl)cc1CCN
InChIInChI=1S/C16H14ClFN2O/c17-14-2-4-16(11(7-14)5-6-19)21-10-13-8-15(18)3-1-12(13)9-20/h1-4,7-8H,5-6,10,19H2
InChIKeyRDNBCMMUVSCLGX-UHFFFAOYSA-N
XLogP3.43
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902675
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[2-[(2,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 107700281
2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902706
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107700296
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]benzonitrile
CID 60880021
2-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 107699919
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244
2-[2-[(5-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]ethanamine
CID 60904821

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile (CID 107906833) is 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COc1ccc(Cl)cc1CCN.
What is the InChIKey of 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is RDNBCMMUVSCLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-14-2-4-16(11(7-14)5-6-19)21-10-13-8-15(18)3-1-12(13)9-20/h1-4,7-8H,5-6,10,19H2.
What are the key properties of 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107906833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).