(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride

C13H20Cl2FNO — CID 171261683

IUPAC(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(Cl)ccc1F.Cl
InChIInChI=1S/C13H19ClFNO.ClH/c1-8(2)3-6-12(17)13(16)10-7-9(14)4-5-11(10)15;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeyVTZIWJYDGMMNOP-JHEYCYPBSA-N
MW296.21 g/mol
LogP3.70
Rot. Bonds5

About (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171261683) has the molecular formula C13H20Cl2FNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171261683
Molecular FormulaC13H20Cl2FNO
Molecular Weight296.21 g/mol
Exact Mass295.09
IUPAC Name(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(Cl)ccc1F.Cl
InChIInChI=1S/C13H19ClFNO.ClH/c1-8(2)3-6-12(17)13(16)10-7-9(14)4-5-11(10)15;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeyVTZIWJYDGMMNOP-JHEYCYPBSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267558
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171265300
(1S,2R)-1-amino-1-(5-chloro-2-fluorophenyl)pentan-2-ol;hydrochloride
CID 171267367
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1R,2S)-1-amino-1-(4-chloro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264584
(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
CID 171271749
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171261661
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride (CID 171261683) is (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@H](O)[C@H](N)c1cc(Cl)ccc1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is VTZIWJYDGMMNOP-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H19ClFNO.ClH/c1-8(2)3-6-12(17)13(16)10-7-9(14)4-5-11(10)15;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 296.21 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171261683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).