2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile

C17H10ClFN2O — CID 50871381

IUPAC2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C17H10ClFN2O/c18-16-5-2-6-17(19)15(16)11-22-14-4-1-3-12(8-14)7-13(9-20)10-21/h1-8H,11H2
InChIKeyBZKPQJHWYUXHLO-UHFFFAOYSA-N
MW312.73 g/mol
LogP4.49
Rot. Bonds4

About 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile

2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 50871381) has the molecular formula C17H10ClFN2O and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID50871381
Molecular FormulaC17H10ClFN2O
Molecular Weight312.73 g/mol
Exact Mass312.05
IUPAC Name2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C17H10ClFN2O/c18-16-5-2-6-17(19)15(16)11-22-14-4-1-3-12(8-14)7-13(9-20)10-21/h1-8H,11H2
InChIKeyBZKPQJHWYUXHLO-UHFFFAOYSA-N
XLogP4.49
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20989770
N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340711
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6150631
2-[(3-pentoxyphenyl)methylidene]propanedinitrile
CID 83476785
7-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-2-ol
CID 63549722
2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1317904
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 75460214
2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile
CID 155530460
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
CID 6294053

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile (CID 50871381) is 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc(OCc2c(F)cccc2Cl)c1.
What is the InChIKey of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is BZKPQJHWYUXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O/c18-16-5-2-6-17(19)15(16)11-22-14-4-1-3-12(8-14)7-13(9-20)10-21/h1-8H,11H2.
What are the key properties of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 312.73 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 50871381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).