(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride

C13H17BrClF2NO — CID 171262994

IUPAC(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
SMILESCl.N[C@H](c1c(F)cc(Br)cc1F)[C@@H](O)C1CCCC1
InChIInChI=1S/C13H16BrF2NO.ClH/c14-8-5-9(15)11(10(16)6-8)12(17)13(18)7-3-1-2-4-7;/h5-7,12-13,18H,1-4,17H2;1H/t12-,13+;/m1./s1
InChIKeyQKHNJSILJARTFI-KZCZEQIWSA-N
MW356.64 g/mol
LogP3.70
Rot. Bonds3

About (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride

(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride (PubChem CID 171262994) has the molecular formula C13H17BrClF2NO and a molecular weight of 356.64 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
PubChem CID171262994
Molecular FormulaC13H17BrClF2NO
Molecular Weight356.64 g/mol
Exact Mass355.02
IUPAC Name(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
SMILESCl.N[C@H](c1c(F)cc(Br)cc1F)[C@@H](O)C1CCCC1
InChIInChI=1S/C13H16BrF2NO.ClH/c14-8-5-9(15)11(10(16)6-8)12(17)13(18)7-3-1-2-4-7;/h5-7,12-13,18H,1-4,17H2;1H/t12-,13+;/m1./s1
InChIKeyQKHNJSILJARTFI-KZCZEQIWSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclobutylethanol
CID 171268665
(1S,2R)-2-amino-2-(4-chloro-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171264372
(R)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171206717
(1R,2S)-2-amino-2-(3-bromo-5-fluorophenyl)-1-cyclopentylethanol
CID 171267775
(1R,2S)-2-amino-2-(3-bromo-5-fluorophenyl)-1-cyclohexylethanol
CID 171267777
(1S,2R)-1-amino-1-(4-bromo-2,6-difluorophenyl)propan-2-ol;hydrochloride
CID 171268660
(S)-(4-bromo-2,6-difluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 171226288
(1S,2R)-2-amino-2-(4-bromo-3-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261536
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
CID 171266422
3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
CID 171266181
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride (CID 171262994) is (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride is Cl.N[C@H](c1c(F)cc(Br)cc1F)[C@@H](O)C1CCCC1.
What is the InChIKey of (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride?
The InChIKey is QKHNJSILJARTFI-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H16BrF2NO.ClH/c14-8-5-9(15)11(10(16)6-8)12(17)13(18)7-3-1-2-4-7;/h5-7,12-13,18H,1-4,17H2;1H/t12-,13+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride?
(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride has a molecular weight of 356.64 g/mol, XLogP of 3.70, 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-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride is sourced from PubChem (CID 171262994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).