3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile

C13H14ClFN2 — CID 54997790

IUPAC3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile
SMILESN#CCCN(c1ccc(F)cc1CCl)C1CC1
InChIInChI=1S/C13H14ClFN2/c14-9-10-8-11(15)2-5-13(10)17(7-1-6-16)12-3-4-12/h2,5,8,12H,1,3-4,7,9H2
InChIKeyLSFBZGFZHNSACD-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.45
Rot. Bonds5

About 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile

3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile (PubChem CID 54997790) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile
PubChem CID54997790
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile
SMILESN#CCCN(c1ccc(F)cc1CCl)C1CC1
InChIInChI=1S/C13H14ClFN2/c14-9-10-8-11(15)2-5-13(10)17(7-1-6-16)12-3-4-12/h2,5,8,12H,1,3-4,7,9H2
InChIKeyLSFBZGFZHNSACD-UHFFFAOYSA-N
XLogP3.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile?
The IUPAC name of 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile (CID 54997790) is 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile?
The canonical SMILES for 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile is N#CCCN(c1ccc(F)cc1CCl)C1CC1.
What is the InChIKey of 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile?
The InChIKey is LSFBZGFZHNSACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c14-9-10-8-11(15)2-5-13(10)17(7-1-6-16)12-3-4-12/h2,5,8,12H,1,3-4,7,9H2.
What are the key properties of 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile?
3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile has a molecular weight of 252.72 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile is sourced from PubChem (CID 54997790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).