3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H10F2N6 — CID 169345998

IUPAC3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(C2CC2(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C13H10F2N6/c14-13(15)5-11(13)8-2-1-3-10(4-8)17-7-9(6-16)12-18-20-21-19-12/h1-4,7,11,17H,5H2,(H,18,19,20,21)
InChIKeyOSYABOXUMXGBAO-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.30
Rot. Bonds4

About 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345998) has the molecular formula C13H10F2N6 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345998
Molecular FormulaC13H10F2N6
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(C2CC2(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C13H10F2N6/c14-13(15)5-11(13)8-2-1-3-10(4-8)17-7-9(6-16)12-18-20-21-19-12/h1-4,7,11,17H,5H2,(H,18,19,20,21)
InChIKeyOSYABOXUMXGBAO-UHFFFAOYSA-N
XLogP2.30
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345998) is 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc(C2CC2(F)F)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is OSYABOXUMXGBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N6/c14-13(15)5-11(13)8-2-1-3-10(4-8)17-7-9(6-16)12-18-20-21-19-12/h1-4,7,11,17H,5H2,(H,18,19,20,21).
What are the key properties of 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 288.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).