2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

C15H22FN3O — CID 171300992

IUPAC2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@H](c1ccc(F)c(N)c1O)N1CCNCC1
InChIInChI=1S/C15H22FN3O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20/h3-4,13,18,20H,1,5-9,17H2,2H3/t13-/m1/s1
InChIKeyYXPIODIMNHNWEO-CYBMUJFWSA-N
MW279.36 g/mol
LogP2.03
Rot. Bonds4

About 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171300992) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171300992
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@H](c1ccc(F)c(N)c1O)N1CCNCC1
InChIInChI=1S/C15H22FN3O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20/h3-4,13,18,20H,1,5-9,17H2,2H3/t13-/m1/s1
InChIKeyYXPIODIMNHNWEO-CYBMUJFWSA-N
XLogP2.03
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298512
2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300953
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313
1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171289562
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415
1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171275277
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274014

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (CID 171300992) is 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is C=C(C)C[C@H](c1ccc(F)c(N)c1O)N1CCNCC1.
What is the InChIKey of 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is YXPIODIMNHNWEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20/h3-4,13,18,20H,1,5-9,17H2,2H3/t13-/m1/s1.
What are the key properties of 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 279.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171300992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).