(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride

C13H18ClF4NO2 — CID 171249266

IUPAC(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(OC(F)(F)C(F)F)cc1.Cl
InChIInChI=1S/C13H17F4NO2.ClH/c1-12(2,7-19)10(18)8-3-5-9(6-4-8)20-13(16,17)11(14)15;/h3-6,10-11,19H,7,18H2,1-2H3;1H/t10-;/m0./s1
InChIKeyDETZPNUNJWGSNT-PPHPATTJSA-N
MW331.74 g/mol
LogP3.36
Rot. Bonds6

About (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride

(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride (PubChem CID 171249266) has the molecular formula C13H18ClF4NO2 and a molecular weight of 331.74 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
PubChem CID171249266
Molecular FormulaC13H18ClF4NO2
Molecular Weight331.74 g/mol
Exact Mass331.10
IUPAC Name(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(OC(F)(F)C(F)F)cc1.Cl
InChIInChI=1S/C13H17F4NO2.ClH/c1-12(2,7-19)10(18)8-3-5-9(6-4-8)20-13(16,17)11(14)15;/h3-6,10-11,19H,7,18H2,1-2H3;1H/t10-;/m0./s1
InChIKeyDETZPNUNJWGSNT-PPHPATTJSA-N
XLogP3.36
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 53.36
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

(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol
CID 171249265
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
CID 171249308
(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171228229
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 171248825
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171228277
(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171228261
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
CID 171228244
(3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247249
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride (CID 171249266) is (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1ccc(OC(F)(F)C(F)F)cc1.Cl.
What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
The InChIKey is DETZPNUNJWGSNT-PPHPATTJSA-N. The full InChI is InChI=1S/C13H17F4NO2.ClH/c1-12(2,7-19)10(18)8-3-5-9(6-4-8)20-13(16,17)11(14)15;/h3-6,10-11,19H,7,18H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride has a molecular weight of 331.74 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 171249266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).