2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline

C20H18BrF2NO — CID 166780342

IUPAC2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline
SMILESCc1c(F)ccc(N)c1C1CC(C#Cc2cc(F)ccc2Br)CCO1
InChIInChI=1S/C20H18BrF2NO/c1-12-17(23)6-7-18(24)20(12)19-10-13(8-9-25-19)2-3-14-11-15(22)4-5-16(14)21/h4-7,11,13,19H,8-10,24H2,1H3
InChIKeyDLDJLHQPWVOKHY-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.14
Rot. Bonds1

About 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline

2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline (PubChem CID 166780342) has the molecular formula C20H18BrF2NO and a molecular weight of 406.27 g/mol. Its IUPAC name is 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline.

Molecular Properties

Compound Name2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline
PubChem CID166780342
Molecular FormulaC20H18BrF2NO
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline
SMILESCc1c(F)ccc(N)c1C1CC(C#Cc2cc(F)ccc2Br)CCO1
InChIInChI=1S/C20H18BrF2NO/c1-12-17(23)6-7-18(24)20(12)19-10-13(8-9-25-19)2-3-14-11-15(22)4-5-16(14)21/h4-7,11,13,19H,8-10,24H2,1H3
InChIKeyDLDJLHQPWVOKHY-UHFFFAOYSA-N
XLogP5.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.14
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'}

Analyze 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-Bromophenyl)methoxymethyl]-3-fluoroaniline
CID 82827514
2-[(2-Bromophenyl)methoxymethyl]-5-fluoroaniline
CID 82828563
2-[(2-Bromophenyl)methoxymethyl]-4-fluoroaniline
CID 82828733
2-[2-[(2-Bromo-3-fluorophenyl)methoxy]ethyl]aniline
CID 102902256
2-[2-[(2-Bromo-5-fluorophenyl)methoxy]ethyl]aniline
CID 102902284
2-[2-[(2-Bromo-4-fluorophenyl)methoxy]ethyl]aniline
CID 102902290
3-Bromo-2-(1-phenylethoxymethyl)aniline
CID 43168991
3-Bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline
CID 43349781
3-Bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline
CID 43349782
3-Bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline
CID 43349787
3-Bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
CID 64746287
3-[(3-Bromophenyl)methoxymethyl]-2-methylaniline
CID 82827507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline?
The IUPAC name of 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline (CID 166780342) is 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline.
What is the SMILES notation for 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline?
The canonical SMILES for 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline is Cc1c(F)ccc(N)c1C1CC(C#Cc2cc(F)ccc2Br)CCO1.
What is the InChIKey of 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline?
The InChIKey is DLDJLHQPWVOKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2NO/c1-12-17(23)6-7-18(24)20(12)19-10-13(8-9-25-19)2-3-14-11-15(22)4-5-16(14)21/h4-7,11,13,19H,8-10,24H2,1H3.
What are the key properties of 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline?
2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline has a molecular weight of 406.27 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline is sourced from PubChem (CID 166780342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).