2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile

C17H16FN5 — CID 168607976

IUPAC2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C17H16FN5/c18-15-9-14(22-16(12-21)13(10-19)11-20)5-6-17(15)23-7-3-1-2-4-8-23/h5-6,9,22H,1-4,7-8H2
InChIKeyOZRRQEDSCFKMLM-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.44
Rot. Bonds3

About 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile

2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607976) has the molecular formula C17H16FN5 and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607976
Molecular FormulaC17H16FN5
Molecular Weight309.35 g/mol
Exact Mass309.14
IUPAC Name2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C17H16FN5/c18-15-9-14(22-16(12-21)13(10-19)11-20)5-6-17(15)23-7-3-1-2-4-8-23/h5-6,9,22H,1-4,7-8H2
InChIKeyOZRRQEDSCFKMLM-UHFFFAOYSA-N
XLogP3.44
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607889
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610084
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile (CID 168607976) is 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(N2CCCCCC2)c(F)c1.
What is the InChIKey of 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is OZRRQEDSCFKMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5/c18-15-9-14(22-16(12-21)13(10-19)11-20)5-6-17(15)23-7-3-1-2-4-8-23/h5-6,9,22H,1-4,7-8H2.
What are the key properties of 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile?
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 309.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).