2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride

C11H14ClF2NO — CID 171256557

IUPAC2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(O)cc(F)cc1F.Cl
InChIInChI=1S/C11H13F2NO.ClH/c1-6(2)3-9(14)11-8(13)4-7(12)5-10(11)15;/h4-5,9,15H,1,3,14H2,2H3;1H/t9-;/m1./s1
InChIKeySVOINEFSYARNOA-SBSPUUFOSA-N
MW249.69 g/mol
LogP3.06
Rot. Bonds3

About 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride

2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride (PubChem CID 171256557) has the molecular formula C11H14ClF2NO and a molecular weight of 249.69 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
PubChem CID171256557
Molecular FormulaC11H14ClF2NO
Molecular Weight249.69 g/mol
Exact Mass249.07
IUPAC Name2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(O)cc(F)cc1F.Cl
InChIInChI=1S/C11H13F2NO.ClH/c1-6(2)3-9(14)11-8(13)4-7(12)5-10(11)15;/h4-5,9,15H,1,3,14H2,2H3;1H/t9-;/m1./s1
InChIKeySVOINEFSYARNOA-SBSPUUFOSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 53.06
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

(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
CID 171256551
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917
2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256534
2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
CID 171256554
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride
CID 171210318
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride (CID 171256557) is 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride is C=C(C)C[C@@H](N)c1c(O)cc(F)cc1F.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride?
The InChIKey is SVOINEFSYARNOA-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13F2NO.ClH/c1-6(2)3-9(14)11-8(13)4-7(12)5-10(11)15;/h4-5,9,15H,1,3,14H2,2H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride?
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride has a molecular weight of 249.69 g/mol, XLogP of 3.06, 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]-3,5-difluorophenol;hydrochloride is sourced from PubChem (CID 171256557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).