3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile

C14H9Cl2FN2O — CID 43351659

IUPAC3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C14H9Cl2FN2O/c15-11-4-10(19)5-12(16)14(11)20-7-9-3-8(6-18)1-2-13(9)17/h1-5H,7,19H2
InChIKeyPWVDKFVYCXNFBH-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.17
Rot. Bonds3

About 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile

3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 43351659) has the molecular formula C14H9Cl2FN2O and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
PubChem CID43351659
Molecular FormulaC14H9Cl2FN2O
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C14H9Cl2FN2O/c15-11-4-10(19)5-12(16)14(11)20-7-9-3-8(6-18)1-2-13(9)17/h1-5H,7,19H2
InChIKeyPWVDKFVYCXNFBH-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'}

Analyze 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 107498575
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 61392006
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257
4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663702
4-fluoro-3-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 115952532
3,5-dichloro-4-[(3-chloro-2-fluorophenyl)methoxy]aniline
CID 102855336
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663661
3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile
CID 55036974

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile (CID 43351659) is 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(COc2c(Cl)cc(N)cc2Cl)c1.
What is the InChIKey of 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is PWVDKFVYCXNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2O/c15-11-4-10(19)5-12(16)14(11)20-7-9-3-8(6-18)1-2-13(9)17/h1-5H,7,19H2.
What are the key properties of 3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile?
3-[(4-amino-2,6-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-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43351659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).