2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride

C11H12BrClF3NO — CID 171255695

IUPAC2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESC=CC[C@H](N)c1c(C(F)(F)F)ccc(Br)c1O.Cl
InChIInChI=1S/C11H11BrF3NO.ClH/c1-2-3-8(16)9-6(11(13,14)15)4-5-7(12)10(9)17;/h2,4-5,8,17H,1,3,16H2;1H/t8-;/m0./s1
InChIKeyZPXZUMMNAMODNF-QRPNPIFTSA-N
MW346.57 g/mol
LogP4.17
Rot. Bonds3

About 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171255695) has the molecular formula C11H12BrClF3NO and a molecular weight of 346.57 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171255695
Molecular FormulaC11H12BrClF3NO
Molecular Weight346.57 g/mol
Exact Mass344.97
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESC=CC[C@H](N)c1c(C(F)(F)F)ccc(Br)c1O.Cl
InChIInChI=1S/C11H11BrF3NO.ClH/c1-2-3-8(16)9-6(11(13,14)15)4-5-7(12)10(9)17;/h2,4-5,8,17H,1,3,16H2;1H/t8-;/m0./s1
InChIKeyZPXZUMMNAMODNF-QRPNPIFTSA-N
XLogP4.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171259060
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255683
6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
CID 171299446
6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
CID 171256416
2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252956
2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171209037
2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (CID 171255695) is 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is C=CC[C@H](N)c1c(C(F)(F)F)ccc(Br)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is ZPXZUMMNAMODNF-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H11BrF3NO.ClH/c1-2-3-8(16)9-6(11(13,14)15)4-5-7(12)10(9)17;/h2,4-5,8,17H,1,3,16H2;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 346.57 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171255695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).