(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride

C13H20ClF2NO — CID 171262192

IUPAC(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(F)cccc1F.Cl
InChIInChI=1S/C13H19F2NO.ClH/c1-8(2)6-7-11(17)13(16)12-9(14)4-3-5-10(12)15;/h3-5,8,11,13,17H,6-7,16H2,1-2H3;1H/t11-,13-;/m0./s1
InChIKeyDRVTVJOJIUCXSP-JZKFLRDJSA-N
MW279.76 g/mol
LogP3.18
Rot. Bonds5

About (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171262192) has the molecular formula C13H20ClF2NO and a molecular weight of 279.76 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171262192
Molecular FormulaC13H20ClF2NO
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Name(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(F)cccc1F.Cl
InChIInChI=1S/C13H19F2NO.ClH/c1-8(2)6-7-11(17)13(16)12-9(14)4-3-5-10(12)15;/h3-5,8,11,13,17H,6-7,16H2,1-2H3;1H/t11-,13-;/m0./s1
InChIKeyDRVTVJOJIUCXSP-JZKFLRDJSA-N
XLogP3.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171263388
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171264115
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171267104
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
CID 171260723
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
CID 171161505
(1R,2S)-2-amino-1-(2,6-difluorophenyl)propan-1-ol
CID 28743561
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol
CID 171260722
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride (CID 171262192) is (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@H](O)[C@H](N)c1c(F)cccc1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is DRVTVJOJIUCXSP-JZKFLRDJSA-N. The full InChI is InChI=1S/C13H19F2NO.ClH/c1-8(2)6-7-11(17)13(16)12-9(14)4-3-5-10(12)15;/h3-5,8,11,13,17H,6-7,16H2,1-2H3;1H/t11-,13-;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 279.76 g/mol, XLogP of 3.18, 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-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171262192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).