(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol

C12H14Cl2FNO — CID 171265841

IUPAC(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol
SMILESN[C@H](c1c(F)ccc(Cl)c1Cl)[C@@H](O)C1CCC1
InChIInChI=1S/C12H14Cl2FNO/c13-7-4-5-8(15)9(10(7)14)11(16)12(17)6-2-1-3-6/h4-6,11-12,17H,1-3,16H2/t11-,12+/m1/s1
InChIKeyJAEBVMVZTQEMIO-NEPJUHHUSA-N
MW278.15 g/mol
LogP3.29
Rot. Bonds3

About (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol

(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol (PubChem CID 171265841) has the molecular formula C12H14Cl2FNO and a molecular weight of 278.15 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol
PubChem CID171265841
Molecular FormulaC12H14Cl2FNO
Molecular Weight278.15 g/mol
Exact Mass277.04
IUPAC Name(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol
SMILESN[C@H](c1c(F)ccc(Cl)c1Cl)[C@@H](O)C1CCC1
InChIInChI=1S/C12H14Cl2FNO/c13-7-4-5-8(15)9(10(7)14)11(16)12(17)6-2-1-3-6/h4-6,11-12,17H,1-3,16H2/t11-,12+/m1/s1
InChIKeyJAEBVMVZTQEMIO-NEPJUHHUSA-N
XLogP3.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957
(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride
CID 171269724
(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
CID 171270446
(1S,2R)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264050
(1R,2S)-2-amino-1-cyclobutyl-2-(2,6-dichlorophenyl)ethanol
CID 171162059
(1S,2R)-2-amino-2-(4-chloro-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171264372
(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2-difluoroethanamine
CID 130607724
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100
(1R,2S)-2-amino-2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanol
CID 171161318
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171269778
(1R,2S)-2-amino-2-(4-chloro-2-fluorophenyl)-1-cyclopentylethanol
CID 171161275
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol?
The IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol (CID 171265841) is (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol?
The canonical SMILES for (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol is N[C@H](c1c(F)ccc(Cl)c1Cl)[C@@H](O)C1CCC1.
What is the InChIKey of (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol?
The InChIKey is JAEBVMVZTQEMIO-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H14Cl2FNO/c13-7-4-5-8(15)9(10(7)14)11(16)12(17)6-2-1-3-6/h4-6,11-12,17H,1-3,16H2/t11-,12+/m1/s1.
What are the key properties of (1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol?
(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol has a molecular weight of 278.15 g/mol, XLogP of 3.29, 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-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol is sourced from PubChem (CID 171265841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).