(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol

C12H16F3NO — CID 171161596

IUPAC(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO/c1-12(2,3)11(17)10(16)6-4-8(14)9(15)5-7(6)13/h4-5,10-11,17H,16H2,1-3H3/t10-,11-/m0/s1
InChIKeyHGADWAJQBHTIPL-QWRGUYRKSA-N
MW247.26 g/mol
LogP2.51
Rot. Bonds2

About (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol

(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol (PubChem CID 171161596) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol
PubChem CID171161596
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO/c1-12(2,3)11(17)10(16)6-4-8(14)9(15)5-7(6)13/h4-5,10-11,17H,16H2,1-3H3/t10-,11-/m0/s1
InChIKeyHGADWAJQBHTIPL-QWRGUYRKSA-N
XLogP2.51
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.51
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-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 131118070
(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 130641514
(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171161491
(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171267756
(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171160160
(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171161591
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262534
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 131299540
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
CID 171161912
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171162228

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol (CID 171161596) is (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol is CC(C)(C)[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol?
The InChIKey is HGADWAJQBHTIPL-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-12(2,3)11(17)10(16)6-4-8(14)9(15)5-7(6)13/h4-5,10-11,17H,16H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol?
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol has a molecular weight of 247.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol is sourced from PubChem (CID 171161596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).