(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride

C11H11ClF5NO — CID 171160472

IUPAC(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@H](c1c(F)c(F)c(F)c(F)c1F)[C@@H](O)C1CC1
InChIInChI=1S/C11H10F5NO.ClH/c12-5-4(10(17)11(18)3-1-2-3)6(13)8(15)9(16)7(5)14;/h3,10-11,18H,1-2,17H2;1H/t10-,11+;/m1./s1
InChIKeyLAYGMZZHCMPHKY-DHXVBOOMSA-N
MW303.66 g/mol
LogP2.57
Rot. Bonds3

About (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride

(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride (PubChem CID 171160472) has the molecular formula C11H11ClF5NO and a molecular weight of 303.66 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
PubChem CID171160472
Molecular FormulaC11H11ClF5NO
Molecular Weight303.66 g/mol
Exact Mass303.04
IUPAC Name(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@H](c1c(F)c(F)c(F)c(F)c1F)[C@@H](O)C1CC1
InChIInChI=1S/C11H10F5NO.ClH/c12-5-4(10(17)11(18)3-1-2-3)6(13)8(15)9(16)7(5)14;/h3,10-11,18H,1-2,17H2;1H/t10-,11+;/m1./s1
InChIKeyLAYGMZZHCMPHKY-DHXVBOOMSA-N
XLogP2.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.66
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-2-amino-1-cyclopropyl-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171161607
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171269778
(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171262994
(1S,2R)-2-amino-2-(4-chloro-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171264372
(1R,2S)-2-amino-1-cyclobutyl-2-(2,3,4,5,6-pentamethylphenyl)ethanol;hydrochloride
CID 171270672
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride
CID 171161915
(1R,2S)-2-amino-2-(3-chloro-2-fluorophenyl)-1-cyclopropylethanol;hydrochloride
CID 171161264
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957
(1R,2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclobutylethanol
CID 171268665
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
(1R,2S)-2-amino-1-cyclopentyl-2-(2,3,4,5,6-pentamethylphenyl)ethanol
CID 171270673

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride (CID 171160472) is (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride is Cl.N[C@H](c1c(F)c(F)c(F)c(F)c1F)[C@@H](O)C1CC1.
What is the InChIKey of (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
The InChIKey is LAYGMZZHCMPHKY-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H10F5NO.ClH/c12-5-4(10(17)11(18)3-1-2-3)6(13)8(15)9(16)7(5)14;/h3,10-11,18H,1-2,17H2;1H/t10-,11+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride has a molecular weight of 303.66 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride is sourced from PubChem (CID 171160472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).