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

C8H7ClF5NO — CID 171210325

IUPAC(2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H6F5NO.ClH/c9-4-3(2(14)1-15)5(10)7(12)8(13)6(4)11;/h2,15H,1,14H2;1H/t2-;/m1./s1
InChIKeyXJPISOKRBZDBNB-HSHFZTNMSA-N
MW263.59 g/mol
LogP1.80
Rot. Bonds2

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

(2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride (PubChem CID 171210325) has the molecular formula C8H7ClF5NO and a molecular weight of 263.59 g/mol. Its IUPAC name is (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
PubChem CID171210325
Molecular FormulaC8H7ClF5NO
Molecular Weight263.59 g/mol
Exact Mass263.01
IUPAC Name(2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H6F5NO.ClH/c9-4-3(2(14)1-15)5(10)7(12)8(13)6(4)11;/h2,15H,1,14H2;1H/t2-;/m1./s1
InChIKeyXJPISOKRBZDBNB-HSHFZTNMSA-N
XLogP1.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.59
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride (CID 171210325) is (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride is Cl.N[C@H](CO)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
The InChIKey is XJPISOKRBZDBNB-HSHFZTNMSA-N. The full InChI is InChI=1S/C8H6F5NO.ClH/c9-4-3(2(14)1-15)5(10)7(12)8(13)6(4)11;/h2,15H,1,14H2;1H/t2-;/m1./s1.
What are the key properties of (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride?
(2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride has a molecular weight of 263.59 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride is sourced from PubChem (CID 171210325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).