2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride

C12H14ClF4NO — CID 171259131

IUPAC2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(C(F)(F)F)ccc(F)c1O.Cl
InChIInChI=1S/C12H13F4NO.ClH/c1-6(2)5-9(17)10-7(12(14,15)16)3-4-8(13)11(10)18;/h3-4,9,18H,1,5,17H2,2H3;1H/t9-;/m1./s1
InChIKeyPJQCNXRTYQYLBF-SBSPUUFOSA-N
MW299.70 g/mol
LogP3.94
Rot. Bonds3

About 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride

2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171259131) has the molecular formula C12H14ClF4NO and a molecular weight of 299.70 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171259131
Molecular FormulaC12H14ClF4NO
Molecular Weight299.70 g/mol
Exact Mass299.07
IUPAC Name2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(C(F)(F)F)ccc(F)c1O.Cl
InChIInChI=1S/C12H13F4NO.ClH/c1-6(2)5-9(17)10-7(12(14,15)16)3-4-8(13)11(10)18;/h3-4,9,18H,1,5,17H2,2H3;1H/t9-;/m1./s1
InChIKeyPJQCNXRTYQYLBF-SBSPUUFOSA-N
XLogP3.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.94
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-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-3-fluorophenol;hydrochloride
CID 171254074
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 171259118
(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131307023
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (CID 171259131) is 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride is C=C(C)C[C@@H](N)c1c(C(F)(F)F)ccc(F)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is PJQCNXRTYQYLBF-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H13F4NO.ClH/c1-6(2)5-9(17)10-7(12(14,15)16)3-4-8(13)11(10)18;/h3-4,9,18H,1,5,17H2,2H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 299.70 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171259131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).