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

C11H13ClF3NO2 — CID 171210124

IUPAC2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESC=CC[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-2-3-9(15)8-6-7(4-5-10(8)16)17-11(12,13)14;/h2,4-6,9,16H,1,3,15H2;1H/t9-;/m1./s1
InChIKeyYZTAUPIVBQQQSA-SBSPUUFOSA-N
MW283.68 g/mol
LogP3.29
Rot. Bonds4

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

2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171210124) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171210124
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESC=CC[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-2-3-9(15)8-6-7(4-5-10(8)16)17-11(12,13)14;/h2,4-6,9,16H,1,3,15H2;1H/t9-;/m1./s1
InChIKeyYZTAUPIVBQQQSA-SBSPUUFOSA-N
XLogP3.29
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 53.29
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

(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171216230
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
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
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171210124) is 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride is C=CC[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is YZTAUPIVBQQQSA-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c1-2-3-9(15)8-6-7(4-5-10(8)16)17-11(12,13)14;/h2,4-6,9,16H,1,3,15H2;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 283.68 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171210124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).