4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline

C17H15FINO — CID 59214137

IUPAC4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2ccc(OCCF)c(I)c2)cc1
InChIInChI=1S/C17H15FINO/c1-20-15-7-4-13(5-8-15)2-3-14-6-9-17(16(19)12-14)21-11-10-18/h4-9,12,20H,10-11H2,1H3
InChIKeyKLUCUFFXWMIZKQ-UHFFFAOYSA-N
MW395.22 g/mol
LogP4.08
Rot. Bonds4

About 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline

4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline (PubChem CID 59214137) has the molecular formula C17H15FINO and a molecular weight of 395.22 g/mol. Its IUPAC name is 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline
PubChem CID59214137
Molecular FormulaC17H15FINO
Molecular Weight395.22 g/mol
Exact Mass395.02
IUPAC Name4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2ccc(OCCF)c(I)c2)cc1
InChIInChI=1S/C17H15FINO/c1-20-15-7-4-13(5-8-15)2-3-14-6-9-17(16(19)12-14)21-11-10-18/h4-9,12,20H,10-11H2,1H3
InChIKeyKLUCUFFXWMIZKQ-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(2-fluoroethoxy)-3-methylphenyl]ethynyl]phenol
CID 59214139
4-[2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-methylphenyl]ethynyl]-N,N-dimethylaniline
CID 143693515
4-[(E)-2-[4-(2-fluoroethoxy)phenyl]ethenyl]-N-methylaniline
CID 59510830
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[(E)-[(E)-[4-(2-fluoroethoxy)phenyl]methylidenehydrazinylidene]methyl]-N-methylaniline
CID 154979858
1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene
CID 86627692
4-[2-[6-(2-fluoroethoxy)-3-pyridinyl]ethenyl]-N-methylaniline
CID 72533525
2-(fluoromethyl)-3-[[5-[2-[4-(methylamino)phenyl]ethynyl]-2-pyridinyl]oxy]propan-1-ol
CID 74420582
N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline
CID 122214138
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
3-[4-(methylamino)phenyl]prop-2-yn-1-ol
CID 22986794
4-[2-(2-fluorophenoxy)ethoxy]-N-methylaniline
CID 61026671

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline?
The IUPAC name of 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline (CID 59214137) is 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline.
What is the SMILES notation for 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline?
The canonical SMILES for 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline is CNc1ccc(C#Cc2ccc(OCCF)c(I)c2)cc1.
What is the InChIKey of 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline?
The InChIKey is KLUCUFFXWMIZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FINO/c1-20-15-7-4-13(5-8-15)2-3-14-6-9-17(16(19)12-14)21-11-10-18/h4-9,12,20H,10-11H2,1H3.
What are the key properties of 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline?
4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline has a molecular weight of 395.22 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-fluoroethoxy)-3-iodophenyl]ethynyl]-N-methylaniline is sourced from PubChem (CID 59214137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).