4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline

C13H17F2NO — CID 115044138

IUPAC4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline
SMILESNc1ccc(C(C(F)F)C2CCOCC2)cc1
InChIInChI=1S/C13H17F2NO/c14-13(15)12(10-5-7-17-8-6-10)9-1-3-11(16)4-2-9/h1-4,10,12-13H,5-8,16H2
InChIKeyWAJCQIBIOYSRAQ-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.04
Rot. Bonds3

About 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline

4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline (PubChem CID 115044138) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline
PubChem CID115044138
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline
SMILESNc1ccc(C(C(F)F)C2CCOCC2)cc1
InChIInChI=1S/C13H17F2NO/c14-13(15)12(10-5-7-17-8-6-10)9-1-3-11(16)4-2-9/h1-4,10,12-13H,5-8,16H2
InChIKeyWAJCQIBIOYSRAQ-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline?
The IUPAC name of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline (CID 115044138) is 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline.
What is the SMILES notation for 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline?
The canonical SMILES for 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline is Nc1ccc(C(C(F)F)C2CCOCC2)cc1.
What is the InChIKey of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline?
The InChIKey is WAJCQIBIOYSRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c14-13(15)12(10-5-7-17-8-6-10)9-1-3-11(16)4-2-9/h1-4,10,12-13H,5-8,16H2.
What are the key properties of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline?
4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline has a molecular weight of 241.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline is sourced from PubChem (CID 115044138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).