(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride

C14H20ClF4NO2 — CID 171269296

IUPAC(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccccc1OC(F)(F)C(F)F.Cl
InChIInChI=1S/C14H19F4NO2.ClH/c1-3-8(2)12(20)11(19)9-6-4-5-7-10(9)21-14(17,18)13(15)16;/h4-8,11-13,20H,3,19H2,1-2H3;1H/t8?,11-,12+;/m0./s1
InChIKeyQPWDOOSUDKDEOC-WEVPUVDSSA-N
MW345.76 g/mol
LogP3.75
Rot. Bonds7

About (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride

(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride (PubChem CID 171269296) has the molecular formula C14H20ClF4NO2 and a molecular weight of 345.76 g/mol. Its IUPAC name is (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride
PubChem CID171269296
Molecular FormulaC14H20ClF4NO2
Molecular Weight345.76 g/mol
Exact Mass345.11
IUPAC Name(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccccc1OC(F)(F)C(F)F.Cl
InChIInChI=1S/C14H19F4NO2.ClH/c1-3-8(2)12(20)11(19)9-6-4-5-7-10(9)21-14(17,18)13(15)16;/h4-8,11-13,20H,3,19H2,1-2H3;1H/t8?,11-,12+;/m0./s1
InChIKeyQPWDOOSUDKDEOC-WEVPUVDSSA-N
XLogP3.75
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.75
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
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171208529
(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263629
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride
CID 171208533
(1R,2S)-1-amino-3-methyl-1-(2-phenylmethoxyphenyl)pentan-2-ol
CID 171265324
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171268211
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171230995
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride (CID 171269296) is (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1ccccc1OC(F)(F)C(F)F.Cl.
What is the InChIKey of (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride?
The InChIKey is QPWDOOSUDKDEOC-WEVPUVDSSA-N. The full InChI is InChI=1S/C14H19F4NO2.ClH/c1-3-8(2)12(20)11(19)9-6-4-5-7-10(9)21-14(17,18)13(15)16;/h4-8,11-13,20H,3,19H2,1-2H3;1H/t8?,11-,12+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride has a molecular weight of 345.76 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride is sourced from PubChem (CID 171269296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).