2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile

C17H15FN4O2 — CID 168608747

IUPAC2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(OCC2CCOCC2)c(F)c1
InChIInChI=1S/C17H15FN4O2/c18-15-7-14(22-16(10-21)13(8-19)9-20)1-2-17(15)24-11-12-3-5-23-6-4-12/h1-2,7,12,22H,3-6,11H2
InChIKeyFCCGOTCVSMOHRH-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608747) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608747
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(OCC2CCOCC2)c(F)c1
InChIInChI=1S/C17H15FN4O2/c18-15-7-14(22-16(10-21)13(8-19)9-20)1-2-17(15)24-11-12-3-5-23-6-4-12/h1-2,7,12,22H,3-6,11H2
InChIKeyFCCGOTCVSMOHRH-UHFFFAOYSA-N
XLogP2.87
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608748
[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]methanol
CID 107690757
2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609787
[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
CID 169358061
dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634073
2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609356
N-(4-ethoxy-3-fluorophenyl)oxepan-4-amine
CID 115919016
[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methanol
CID 107690615
2-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976327
N-(4-ethoxy-3-fluorophenyl)oxolan-3-amine
CID 115743254
5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 63667463
N-[[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687270

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168608747) is 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(OCC2CCOCC2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is FCCGOTCVSMOHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-15-7-14(22-16(10-21)13(8-19)9-20)1-2-17(15)24-11-12-3-5-23-6-4-12/h1-2,7,12,22H,3-6,11H2.
What are the key properties of 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 326.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).