5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline

C27H26ClF2NO — CID 88645440

IUPAC5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccc(F)cc2)c1)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C27H26ClF2NO/c1-4-27(3,20-9-15-26(32-5-2)23(28)18-20)16-6-7-19-8-14-24(30)25(17-19)31-22-12-10-21(29)11-13-22/h1,8-15,17-18,31H,5-7,16H2,2-3H3
InChIKeyIWEBWZWMBKQUJB-UHFFFAOYSA-N
MW453.96 g/mol
LogP7.67
Rot. Bonds9

About 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline

5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline (PubChem CID 88645440) has the molecular formula C27H26ClF2NO and a molecular weight of 453.96 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound Name5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline
PubChem CID88645440
Molecular FormulaC27H26ClF2NO
Molecular Weight453.96 g/mol
Exact Mass453.17
IUPAC Name5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccc(F)cc2)c1)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C27H26ClF2NO/c1-4-27(3,20-9-15-26(32-5-2)23(28)18-20)16-6-7-19-8-14-24(30)25(17-19)31-22-12-10-21(29)11-13-22/h1,8-15,17-18,31H,5-7,16H2,2-3H3
InChIKeyIWEBWZWMBKQUJB-UHFFFAOYSA-N
XLogP7.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.96
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline?
The IUPAC name of 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline (CID 88645440) is 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline.
What is the SMILES notation for 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline?
The canonical SMILES for 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline is C#CC(C)(CCCc1ccc(F)c(Nc2ccc(F)cc2)c1)c1ccc(OCC)c(Cl)c1.
What is the InChIKey of 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline?
The InChIKey is IWEBWZWMBKQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2NO/c1-4-27(3,20-9-15-26(32-5-2)23(28)18-20)16-6-7-19-8-14-24(30)25(17-19)31-22-12-10-21(29)11-13-22/h1,8-15,17-18,31H,5-7,16H2,2-3H3.
What are the key properties of 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline?
5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline has a molecular weight of 453.96 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 88645440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).