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

C11H16ClF2NO — CID 171256551

IUPAC2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
SMILESCC(C)C[C@@H](N)c1c(O)cc(F)cc1F.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-6(2)3-9(14)11-8(13)4-7(12)5-10(11)15;/h4-6,9,15H,3,14H2,1-2H3;1H/t9-;/m1./s1
InChIKeyNXDVHJCCCFBYDU-SBSPUUFOSA-N
MW251.70 g/mol
LogP3.14
Rot. Bonds3

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

2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride (PubChem CID 171256551) has the molecular formula C11H16ClF2NO and a molecular weight of 251.70 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
PubChem CID171256551
Molecular FormulaC11H16ClF2NO
Molecular Weight251.70 g/mol
Exact Mass251.09
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
SMILESCC(C)C[C@@H](N)c1c(O)cc(F)cc1F.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-6(2)3-9(14)11-8(13)4-7(12)5-10(11)15;/h4-6,9,15H,3,14H2,1-2H3;1H/t9-;/m1./s1
InChIKeyNXDVHJCCCFBYDU-SBSPUUFOSA-N
XLogP3.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine
CID 28501623
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
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-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
CID 171256554
(1R)-1-(4-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 131315667
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256549
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171204906
(1R)-1-(2,4,6-trifluorophenyl)propan-1-amine;hydrochloride
CID 171204882

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride (CID 171256551) is 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride is CC(C)C[C@@H](N)c1c(O)cc(F)cc1F.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride?
The InChIKey is NXDVHJCCCFBYDU-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H15F2NO.ClH/c1-6(2)3-9(14)11-8(13)4-7(12)5-10(11)15;/h4-6,9,15H,3,14H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride?
2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride has a molecular weight of 251.70 g/mol, XLogP of 3.14, 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-methylbutyl]-3,5-difluorophenol;hydrochloride is sourced from PubChem (CID 171256551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).