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

C14H10ClFN2O — CID 107113722

IUPAC3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(N)cc2Cl)c1F
InChIInChI=1S/C14H10ClFN2O/c15-12-6-11(18)4-5-13(12)19-8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2
InChIKeyQQCSRNSOPQGEAD-UHFFFAOYSA-N
MW276.70 g/mol
LogP3.51
Rot. Bonds3

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

3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107113722) has the molecular formula C14H10ClFN2O and a molecular weight of 276.70 g/mol. Its IUPAC name is 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107113722
Molecular FormulaC14H10ClFN2O
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(N)cc2Cl)c1F
InChIInChI=1S/C14H10ClFN2O/c15-12-6-11(18)4-5-13(12)19-8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2
InChIKeyQQCSRNSOPQGEAD-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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Related Compounds

3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107119201
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-chloro-4-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 60695071
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile (CID 107113722) is 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2ccc(N)cc2Cl)c1F.
What is the InChIKey of 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is QQCSRNSOPQGEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c15-12-6-11(18)4-5-13(12)19-8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2.
What are the key properties of 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile?
3-[(4-amino-2-chlorophenoxy)methyl]-2-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 3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107113722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).