(1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride

C11H13ClF3NO — CID 171161607

IUPAC(1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)c(F)c(F)c1)[C@H](O)C1CC1
InChIInChI=1S/C11H12F3NO.ClH/c12-7-3-6(4-8(13)9(7)14)10(15)11(16)5-1-2-5;/h3-5,10-11,16H,1-2,15H2;1H/t10-,11+;/m0./s1
InChIKeyNIUBCFMUQQAAQJ-VZXYPILPSA-N
MW267.68 g/mol
LogP2.30
Rot. Bonds3

About (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride

(1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride (PubChem CID 171161607) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
PubChem CID171161607
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name(1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)c(F)c(F)c1)[C@H](O)C1CC1
InChIInChI=1S/C11H12F3NO.ClH/c12-7-3-6(4-8(13)9(7)14)10(15)11(16)5-1-2-5;/h3-5,10-11,16H,1-2,15H2;1H/t10-,11+;/m0./s1
InChIKeyNIUBCFMUQQAAQJ-VZXYPILPSA-N
XLogP2.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzene-1,3-diol
CID 171266816
(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171269220
(1R,2S)-2-amino-1-cyclopropyl-2-(4-fluoro-3-methylphenyl)ethanol
CID 171267876
(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
CID 171160472
(1S,2R)-2-amino-2-(4-bromo-3-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261536
(1S,2R)-2-amino-1-cyclopentyl-2-(2,3,5-trifluorophenyl)ethanol;hydrochloride
CID 171262501
(1S,2R)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol
CID 171263546
(1S,2R)-2-amino-1-cyclopropyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol
CID 171159870
(1R,2S)-2-amino-2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanol
CID 171161318
(1S,2R)-2-amino-2-(4-chlorophenyl)-1-cyclopropylethanol
CID 130803068
(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171161877
2-amino-1-cyclopropyl-2-phenylethanol
CID 62720038

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride (CID 171161607) is (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride is Cl.N[C@@H](c1cc(F)c(F)c(F)c1)[C@H](O)C1CC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride?
The InChIKey is NIUBCFMUQQAAQJ-VZXYPILPSA-N. The full InChI is InChI=1S/C11H12F3NO.ClH/c12-7-3-6(4-8(13)9(7)14)10(15)11(16)5-1-2-5;/h3-5,10-11,16H,1-2,15H2;1H/t10-,11+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride?
(1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride has a molecular weight of 267.68 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride is sourced from PubChem (CID 171161607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).