(1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride

C14H18ClF4NO2 — CID 171159807

IUPAC(1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@H](c1cccc(OC(F)(F)C(F)F)c1)[C@@H](O)C1CCC1
InChIInChI=1S/C14H17F4NO2.ClH/c15-13(16)14(17,18)21-10-6-2-5-9(7-10)11(19)12(20)8-3-1-4-8;/h2,5-8,11-13,20H,1,3-4,19H2;1H/t11-,12+;/m1./s1
InChIKeyPEDHLNZBIMEION-LYCTWNKOSA-N
MW343.75 g/mol
LogP3.51
Rot. Bonds6

About (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride

(1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride (PubChem CID 171159807) has the molecular formula C14H18ClF4NO2 and a molecular weight of 343.75 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
PubChem CID171159807
Molecular FormulaC14H18ClF4NO2
Molecular Weight343.75 g/mol
Exact Mass343.10
IUPAC Name(1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@H](c1cccc(OC(F)(F)C(F)F)c1)[C@@H](O)C1CCC1
InChIInChI=1S/C14H17F4NO2.ClH/c15-13(16)14(17,18)21-10-6-2-5-9(7-10)11(19)12(20)8-3-1-4-8;/h2,5-8,11-13,20H,1,3-4,19H2;1H/t11-,12+;/m1./s1
InChIKeyPEDHLNZBIMEION-LYCTWNKOSA-N
XLogP3.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.51
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

(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
(1S,2R)-2-amino-1-cyclopentyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171262769
cyclopropyl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
CID 91657136
(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171268438
(1S)-2-fluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171208580
(1R)-2,2,3,3,3-pentafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312484
(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171265706
(S)-cyclobutyl-[3-(difluoromethoxy)phenyl]methanamine;hydrochloride
CID 171225709
methyl (2R)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate;hydrochloride
CID 171228220
(1R,2S)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol
CID 171271379
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride (CID 171159807) is (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride is Cl.N[C@H](c1cccc(OC(F)(F)C(F)F)c1)[C@@H](O)C1CCC1.
What is the InChIKey of (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
The InChIKey is PEDHLNZBIMEION-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H17F4NO2.ClH/c15-13(16)14(17,18)21-10-6-2-5-9(7-10)11(19)12(20)8-3-1-4-8;/h2,5-8,11-13,20H,1,3-4,19H2;1H/t11-,12+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
(1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride has a molecular weight of 343.75 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).