(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol

C12H16Cl3NO — CID 171264774

IUPAC(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3NO/c1-12(2,3)11(17)10(16)8-6(13)4-5-7(14)9(8)15/h4-5,10-11,17H,16H2,1-3H3/t10-,11-/m1/s1
InChIKeyZWGKFBQTFJWOLM-GHMZBOCLSA-N
MW296.62 g/mol
LogP4.05
Rot. Bonds2

About (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol

(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol (PubChem CID 171264774) has the molecular formula C12H16Cl3NO and a molecular weight of 296.62 g/mol. Its IUPAC name is (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
PubChem CID171264774
Molecular FormulaC12H16Cl3NO
Molecular Weight296.62 g/mol
Exact Mass295.03
IUPAC Name(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3NO/c1-12(2,3)11(17)10(16)8-6(13)4-5-7(14)9(8)15/h4-5,10-11,17H,16H2,1-3H3/t10-,11-/m1/s1
InChIKeyZWGKFBQTFJWOLM-GHMZBOCLSA-N
XLogP4.05
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 54.05
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)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171270448
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 131299540
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
CID 171270454
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171270455
(1R)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243894
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171267829
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
CID 171160601
(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
CID 171270446
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
CID 171161912
(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171265878

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol?
The IUPAC name of (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol (CID 171264774) is (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol is CC(C)(C)[C@H](O)[C@H](N)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol?
The InChIKey is ZWGKFBQTFJWOLM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c1-12(2,3)11(17)10(16)8-6(13)4-5-7(14)9(8)15/h4-5,10-11,17H,16H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol?
(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol has a molecular weight of 296.62 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol is sourced from PubChem (CID 171264774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).