(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride

C13H19ClF3NO — CID 171268190

IUPAC(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc(F)cc(F)c1F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-7(2)3-4-11(18)13(17)9-5-8(14)6-10(15)12(9)16;/h5-7,11,13,18H,3-4,17H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyKEBSQSWAZUSJHJ-YLAFAASESA-N
MW297.75 g/mol
LogP3.32
Rot. Bonds5

About (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride

(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride (PubChem CID 171268190) has the molecular formula C13H19ClF3NO and a molecular weight of 297.75 g/mol. Its IUPAC name is (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride
PubChem CID171268190
Molecular FormulaC13H19ClF3NO
Molecular Weight297.75 g/mol
Exact Mass297.11
IUPAC Name(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc(F)cc(F)c1F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-7(2)3-4-11(18)13(17)9-5-8(14)6-10(15)12(9)16;/h5-7,11,13,18H,3-4,17H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyKEBSQSWAZUSJHJ-YLAFAASESA-N
XLogP3.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-amino-1-(2,3,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171268186
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
CID 171261014
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
CID 171261572
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
CID 171262543
(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
CID 171271749
(1R)-2,2-difluoro-1-(2,3,5-trifluorophenyl)ethanamine
CID 130612107
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262192

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride (CID 171268190) is (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1cc(F)cc(F)c1F.Cl.
What is the InChIKey of (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride?
The InChIKey is KEBSQSWAZUSJHJ-YLAFAASESA-N. The full InChI is InChI=1S/C13H18F3NO.ClH/c1-7(2)3-4-11(18)13(17)9-5-8(14)6-10(15)12(9)16;/h5-7,11,13,18H,3-4,17H2,1-2H3;1H/t11-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride?
(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride is sourced from PubChem (CID 171268190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).