4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol

C17H22FNO — CID 168951254

IUPAC4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESC=C(C)C(F)CNCc1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C17H22FNO/c1-13(2)16(18)12-19-11-15-7-5-14(6-8-15)9-10-17(3,4)20/h5-8,16,19-20H,1,11-12H2,2-4H3
InChIKeyPSJVASGUEUQQHA-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.81
Rot. Bonds5

About 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 168951254) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID168951254
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESC=C(C)C(F)CNCc1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C17H22FNO/c1-13(2)16(18)12-19-11-15-7-5-14(6-8-15)9-10-17(3,4)20/h5-8,16,19-20H,1,11-12H2,2-4H3
InChIKeyPSJVASGUEUQQHA-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
CID 115405867
3-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-methylamino]propanamide
CID 131907750
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde
CID 143826045
4-[4-(4-fluorophenoxy)phenyl]-2-methylbut-3-yn-2-ol
CID 21322350
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497087
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
4-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylbutan-2-ol
CID 107230759
2-methyl-4-[(4-methylphenyl)methylamino]butan-2-ol
CID 79360596

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol (CID 168951254) is 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol is C=C(C)C(F)CNCc1ccc(C#CC(C)(C)O)cc1.
What is the InChIKey of 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is PSJVASGUEUQQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-13(2)16(18)12-19-11-15-7-5-14(6-8-15)9-10-17(3,4)20/h5-8,16,19-20H,1,11-12H2,2-4H3.
What are the key properties of 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 275.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2-fluoro-3-methylbut-3-enyl)amino]methyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 168951254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).