2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride

C12H15ClF3NO2 — CID 171210154

IUPAC2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl
InChIInChI=1S/C12H14F3NO2.ClH/c1-7(2)5-10(16)9-6-8(3-4-11(9)17)18-12(13,14)15;/h3-4,6,10,17H,1,5,16H2,2H3;1H/t10-;/m1./s1
InChIKeyRBQDZOVEMPIZGI-HNCPQSOCSA-N
MW297.70 g/mol
LogP3.68
Rot. Bonds4

About 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride

2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171210154) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171210154
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl
InChIInChI=1S/C12H14F3NO2.ClH/c1-7(2)5-10(16)9-6-8(3-4-11(9)17)18-12(13,14)15;/h3-4,6,10,17H,1,5,16H2,2H3;1H/t10-;/m1./s1
InChIKeyRBQDZOVEMPIZGI-HNCPQSOCSA-N
XLogP3.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride
CID 171222270
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210167
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
ethyl (3R)-3-amino-2-fluoro-3-[2-hydroxy-5-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243090

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171210154) is 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride is C=C(C)C[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is RBQDZOVEMPIZGI-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14F3NO2.ClH/c1-7(2)5-10(16)9-6-8(3-4-11(9)17)18-12(13,14)15;/h3-4,6,10,17H,1,5,16H2,2H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 297.70 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171210154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).