3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile

C14H9Cl2FN2O — CID 107498575

IUPAC3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2cc(Cl)c(Cl)cc2N)c1
InChIInChI=1S/C14H9Cl2FN2O/c15-10-4-13(19)14(5-11(10)16)20-7-9-3-8(6-18)1-2-12(9)17/h1-5H,7,19H2
InChIKeyHMAAFMMGLJRJJL-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.17
Rot. Bonds3

About 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile

3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 107498575) has the molecular formula C14H9Cl2FN2O and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile
PubChem CID107498575
Molecular FormulaC14H9Cl2FN2O
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2cc(Cl)c(Cl)cc2N)c1
InChIInChI=1S/C14H9Cl2FN2O/c15-10-4-13(19)14(5-11(10)16)20-7-9-3-8(6-18)1-2-12(9)17/h1-5H,7,19H2
InChIKeyHMAAFMMGLJRJJL-UHFFFAOYSA-N
XLogP4.17
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
3-amino-4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65318301
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile
CID 55036974
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241
2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
CID 106262854
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile (CID 107498575) is 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(COc2cc(Cl)c(Cl)cc2N)c1.
What is the InChIKey of 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is HMAAFMMGLJRJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2O/c15-10-4-13(19)14(5-11(10)16)20-7-9-3-8(6-18)1-2-12(9)17/h1-5H,7,19H2.
What are the key properties of 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 311.14 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107498575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).