2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile

C17H16FN5 — CID 168607037

IUPAC2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCCN(c2ccc(F)cc2NC(C#N)=C(C#N)C#N)C1
InChIInChI=1S/C17H16FN5/c1-12-3-2-6-23(11-12)17-5-4-14(18)7-15(17)22-16(10-21)13(8-19)9-20/h4-5,7,12,22H,2-3,6,11H2,1H3
InChIKeyBMMBRMQNLZYFQV-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.30
Rot. Bonds3

About 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607037) has the molecular formula C17H16FN5 and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607037
Molecular FormulaC17H16FN5
Molecular Weight309.35 g/mol
Exact Mass309.14
IUPAC Name2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCCN(c2ccc(F)cc2NC(C#N)=C(C#N)C#N)C1
InChIInChI=1S/C17H16FN5/c1-12-3-2-6-23(11-12)17-5-4-14(18)7-15(17)22-16(10-21)13(8-19)9-20/h4-5,7,12,22H,2-3,6,11H2,1H3
InChIKeyBMMBRMQNLZYFQV-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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

3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343173
2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168607800
(1S)-1-[5-fluoro-2-(3-methylpiperidin-1-yl)phenyl]ethanol
CID 78939196
2-cyano-N-[5-fluoro-2-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168523364
N-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]-3-methylbenzamide
CID 167926200
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 113092391
N-(2,4-difluorophenyl)-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109334001
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309
(3R)-3-N-(5-fluoro-2-piperidin-1-ylphenyl)piperidine-1,3-dicarboxamide
CID 95286790
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 92866738

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607037) is 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile is CC1CCCN(c2ccc(F)cc2NC(C#N)=C(C#N)C#N)C1.
What is the InChIKey of 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is BMMBRMQNLZYFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5/c1-12-3-2-6-23(11-12)17-5-4-14(18)7-15(17)22-16(10-21)13(8-19)9-20/h4-5,7,12,22H,2-3,6,11H2,1H3.
What are the key properties of 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 309.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).