2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile

C18H11FN4O — CID 168608415

IUPAC2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C18H11FN4O/c19-15-3-1-2-13(8-15)12-24-17-6-4-16(5-7-17)23-18(11-22)14(9-20)10-21/h1-8,23H,12H2
InChIKeyQKCLRCHWQARTEG-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.64
Rot. Bonds5

About 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile

2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608415) has the molecular formula C18H11FN4O and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608415
Molecular FormulaC18H11FN4O
Molecular Weight318.31 g/mol
Exact Mass318.09
IUPAC Name2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C18H11FN4O/c19-15-3-1-2-13(8-15)12-24-17-6-4-16(5-7-17)23-18(11-22)14(9-20)10-21/h1-8,23H,12H2
InChIKeyQKCLRCHWQARTEG-UHFFFAOYSA-N
XLogP3.64
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(3-fluorophenyl)methoxy]phenyl]carbamate
CID 110359980
4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline
CID 155469561
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
[4-[(3-fluorophenyl)methoxy]phenyl]methanol
CID 887902
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6277779
(3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide
CID 118057062
1-(chloromethyl)-4-[(3-fluorophenyl)methoxy]benzene
CID 29038126
methyl 3-[4-[(3-fluorophenyl)methoxy]phenoxy]propanoate
CID 69037597
2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608711
5-[[4-[(3-fluorophenyl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538755
1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile (CID 168608415) is 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QKCLRCHWQARTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O/c19-15-3-1-2-13(8-15)12-24-17-6-4-16(5-7-17)23-18(11-22)14(9-20)10-21/h1-8,23H,12H2.
What are the key properties of 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 318.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).