2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline

C17H19F2NO — CID 123365852

IUPAC2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline
SMILESFc1ccc(NCCOC2C3CC4CC5CC2C453)c(F)c1
InChIInChI=1S/C17H19F2NO/c18-11-1-2-15(14(19)8-11)20-3-4-21-16-12-6-9-5-10-7-13(16)17(9,10)12/h1-2,8-10,12-13,16,20H,3-7H2
InChIKeyYENWKRGYPMGOTJ-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.44
Rot. Bonds5

About 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline

2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline (PubChem CID 123365852) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline
PubChem CID123365852
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline
SMILESFc1ccc(NCCOC2C3CC4CC5CC2C453)c(F)c1
InChIInChI=1S/C17H19F2NO/c18-11-1-2-15(14(19)8-11)20-3-4-21-16-12-6-9-5-10-7-13(16)17(9,10)12/h1-2,8-10,12-13,16,20H,3-7H2
InChIKeyYENWKRGYPMGOTJ-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline?
The IUPAC name of 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline (CID 123365852) is 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline.
What is the SMILES notation for 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline?
The canonical SMILES for 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline is Fc1ccc(NCCOC2C3CC4CC5CC2C453)c(F)c1.
What is the InChIKey of 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline?
The InChIKey is YENWKRGYPMGOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c18-11-1-2-15(14(19)8-11)20-3-4-21-16-12-6-9-5-10-7-13(16)17(9,10)12/h1-2,8-10,12-13,16,20H,3-7H2.
What are the key properties of 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline?
2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline has a molecular weight of 291.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline is sourced from PubChem (CID 123365852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).