(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride

C15H22ClF4NO2 — CID 171263629

IUPAC(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1OC(F)(F)C(F)F.Cl
InChIInChI=1S/C15H21F4NO2.ClH/c1-9(2)7-8-11(21)13(20)10-5-3-4-6-12(10)22-15(18,19)14(16)17;/h3-6,9,11,13-14,21H,7-8,20H2,1-2H3;1H/t11-,13+;/m0./s1
InChIKeyDWPRMPMCFDRIEZ-STEACBGWSA-N
MW359.79 g/mol
LogP4.14
Rot. Bonds8

About (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride

(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride (PubChem CID 171263629) has the molecular formula C15H22ClF4NO2 and a molecular weight of 359.79 g/mol. Its IUPAC name is (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride
PubChem CID171263629
Molecular FormulaC15H22ClF4NO2
Molecular Weight359.79 g/mol
Exact Mass359.13
IUPAC Name(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1OC(F)(F)C(F)F.Cl
InChIInChI=1S/C15H21F4NO2.ClH/c1-9(2)7-8-11(21)13(20)10-5-3-4-6-12(10)22-15(18,19)14(16)17;/h3-6,9,11,13-14,21H,7-8,20H2,1-2H3;1H/t11-,13+;/m0./s1
InChIKeyDWPRMPMCFDRIEZ-STEACBGWSA-N
XLogP4.14
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-1-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-ol
CID 165345159
(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171269296
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762
(1R,2S)-1-amino-1-(2-ethoxyphenyl)-5-methylhexan-2-ol
CID 171261737
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride
CID 171208533
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171208529
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171310278
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
CID 171262543
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171267104

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride (CID 171263629) is (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride is CC(C)CC[C@H](O)[C@H](N)c1ccccc1OC(F)(F)C(F)F.Cl.
What is the InChIKey of (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride?
The InChIKey is DWPRMPMCFDRIEZ-STEACBGWSA-N. The full InChI is InChI=1S/C15H21F4NO2.ClH/c1-9(2)7-8-11(21)13(20)10-5-3-4-6-12(10)22-15(18,19)14(16)17;/h3-6,9,11,13-14,21H,7-8,20H2,1-2H3;1H/t11-,13+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride?
(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride has a molecular weight of 359.79 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride is sourced from PubChem (CID 171263629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).