2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile

C16H13FN4O2 — CID 168609356

IUPAC2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1OCC1CCCO1
InChIInChI=1S/C16H13FN4O2/c17-12-3-4-16(23-10-13-2-1-5-22-13)14(6-12)21-15(9-20)11(7-18)8-19/h3-4,6,13,21H,1-2,5,10H2
InChIKeyHETWCXRSELJBOB-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.62
Rot. Bonds5

About 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609356) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609356
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1OCC1CCCO1
InChIInChI=1S/C16H13FN4O2/c17-12-3-4-16(23-10-13-2-1-5-22-13)14(6-12)21-15(9-20)11(7-18)8-19/h3-4,6,13,21H,1-2,5,10H2
InChIKeyHETWCXRSELJBOB-UHFFFAOYSA-N
XLogP2.62
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.62
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

1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-1-carboxamide
CID 95616338
3-amino-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2-methylbutanamide
CID 120500648
5-fluoro-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2-carboxamide
CID 126794671
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 56783387
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 95616102
N-[5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]thiophene-3-carboxamide
CID 95330766
4-amino-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119321173
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119321171
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 56783381
2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608568
5-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119125471

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168609356) is 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(F)ccc1OCC1CCCO1.
What is the InChIKey of 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is HETWCXRSELJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-12-3-4-16(23-10-13-2-1-5-22-13)14(6-12)21-15(9-20)11(7-18)8-19/h3-4,6,13,21H,1-2,5,10H2.
What are the key properties of 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 312.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).