3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline

C12H11F2NO — CID 172555187

IUPAC3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline
SMILESNc1cc(C#CC2CC2)cc(OC(F)F)c1
InChIInChI=1S/C12H11F2NO/c13-12(14)16-11-6-9(5-10(15)7-11)4-3-8-1-2-8/h5-8,12H,1-2,15H2
InChIKeyFYVPYQSCZDCQGC-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.63
Rot. Bonds2

About 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline

3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline (PubChem CID 172555187) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline
PubChem CID172555187
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline
SMILESNc1cc(C#CC2CC2)cc(OC(F)F)c1
InChIInChI=1S/C12H11F2NO/c13-12(14)16-11-6-9(5-10(15)7-11)4-3-8-1-2-8/h5-8,12H,1-2,15H2
InChIKeyFYVPYQSCZDCQGC-UHFFFAOYSA-N
XLogP2.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline?
The IUPAC name of 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline (CID 172555187) is 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline?
The canonical SMILES for 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline is Nc1cc(C#CC2CC2)cc(OC(F)F)c1.
What is the InChIKey of 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline?
The InChIKey is FYVPYQSCZDCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c13-12(14)16-11-6-9(5-10(15)7-11)4-3-8-1-2-8/h5-8,12H,1-2,15H2.
What are the key properties of 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline?
3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline has a molecular weight of 223.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline is sourced from PubChem (CID 172555187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).