4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile

C14H10ClFN2O — CID 24697391

IUPAC4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(Cl)cc2N)c(F)c1
InChIInChI=1S/C14H10ClFN2O/c15-11-3-4-14(13(18)6-11)19-8-10-2-1-9(7-17)5-12(10)16/h1-6H,8,18H2
InChIKeyRMOZWUDFWORZSL-UHFFFAOYSA-N
MW276.70 g/mol
LogP3.51
Rot. Bonds3

About 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile

4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile (PubChem CID 24697391) has the molecular formula C14H10ClFN2O and a molecular weight of 276.70 g/mol. Its IUPAC name is 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile
PubChem CID24697391
Molecular FormulaC14H10ClFN2O
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(Cl)cc2N)c(F)c1
InChIInChI=1S/C14H10ClFN2O/c15-11-3-4-14(13(18)6-11)19-8-10-2-1-9(7-17)5-12(10)16/h1-6H,8,18H2
InChIKeyRMOZWUDFWORZSL-UHFFFAOYSA-N
XLogP3.51
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile (CID 24697391) is 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2ccc(Cl)cc2N)c(F)c1.
What is the InChIKey of 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile?
The InChIKey is RMOZWUDFWORZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c15-11-3-4-14(13(18)6-11)19-8-10-2-1-9(7-17)5-12(10)16/h1-6H,8,18H2.
What are the key properties of 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile?
4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile has a molecular weight of 276.70 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chlorophenoxy)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 24697391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).