3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline

C22H21FN2O — CID 134310984

IUPAC3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline
SMILESC#CC1=CC(c2cc(N)ccc2Oc2ccc(F)cc2C)=CCC1NC
InChIInChI=1S/C22H21FN2O/c1-4-15-12-16(5-8-20(15)25-3)19-13-18(24)7-10-22(19)26-21-9-6-17(23)11-14(21)2/h1,5-7,9-13,20,25H,8,24H2,2-3H3
InChIKeyJHUKBRWNQAJOEY-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.44
Rot. Bonds4

About 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline

3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline (PubChem CID 134310984) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline.

Molecular Properties

Compound Name3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline
PubChem CID134310984
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline
SMILESC#CC1=CC(c2cc(N)ccc2Oc2ccc(F)cc2C)=CCC1NC
InChIInChI=1S/C22H21FN2O/c1-4-15-12-16(5-8-20(15)25-3)19-13-18(24)7-10-22(19)26-21-9-6-17(23)11-14(21)2/h1,5-7,9-13,20,25H,8,24H2,2-3H3
InChIKeyJHUKBRWNQAJOEY-UHFFFAOYSA-N
XLogP4.44
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline?
The IUPAC name of 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline (CID 134310984) is 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline.
What is the SMILES notation for 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline?
The canonical SMILES for 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline is C#CC1=CC(c2cc(N)ccc2Oc2ccc(F)cc2C)=CCC1NC.
What is the InChIKey of 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline?
The InChIKey is JHUKBRWNQAJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O/c1-4-15-12-16(5-8-20(15)25-3)19-13-18(24)7-10-22(19)26-21-9-6-17(23)11-14(21)2/h1,5-7,9-13,20,25H,8,24H2,2-3H3.
What are the key properties of 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline?
3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline has a molecular weight of 348.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethynyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-4-(4-fluoro-2-methylphenoxy)aniline is sourced from PubChem (CID 134310984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).