(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol

C10H12Cl3NO — CID 131404134

IUPAC(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H12Cl3NO/c1-2-8(15)10(14)6-3-5(11)4-7(12)9(6)13/h3-4,8,10,15H,2,14H2,1H3/t8-,10+/m1/s1
InChIKeyYEZKYKIZVYHTCY-SCZZXKLOSA-N
MW268.57 g/mol
LogP3.42
Rot. Bonds3

About (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol

(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol (PubChem CID 131404134) has the molecular formula C10H12Cl3NO and a molecular weight of 268.57 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol
PubChem CID131404134
Molecular FormulaC10H12Cl3NO
Molecular Weight268.57 g/mol
Exact Mass267.00
IUPAC Name(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H12Cl3NO/c1-2-8(15)10(14)6-3-5(11)4-7(12)9(6)13/h3-4,8,10,15H,2,14H2,1H3/t8-,10+/m1/s1
InChIKeyYEZKYKIZVYHTCY-SCZZXKLOSA-N
XLogP3.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 53.42
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

(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol
CID 171265211
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171265212
1-amino-1-(2,3,5-trichlorophenyl)propan-2-ol
CID 130060995
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571
(1R)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine
CID 130975304
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol
CID 171270878
(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171251000
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol
CID 131038068
(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171233500
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol;hydrochloride
CID 171161362
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol (CID 131404134) is (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol is CC[C@@H](O)[C@@H](N)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol?
The InChIKey is YEZKYKIZVYHTCY-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H12Cl3NO/c1-2-8(15)10(14)6-3-5(11)4-7(12)9(6)13/h3-4,8,10,15H,2,14H2,1H3/t8-,10+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol?
(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol has a molecular weight of 268.57 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol is sourced from PubChem (CID 131404134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).