(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol

C12H14F5NO — CID 171161912

IUPAC(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-12(2,3)11(19)10(18)4-5(13)7(15)9(17)8(16)6(4)14/h10-11,19H,18H2,1-3H3/t10-,11-/m0/s1
InChIKeyKIYBUMBCWFZIFO-QWRGUYRKSA-N
MW283.24 g/mol
LogP2.79
Rot. Bonds2

About (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol

(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol (PubChem CID 171161912) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
PubChem CID171161912
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC Name(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-12(2,3)11(19)10(18)4-5(13)7(15)9(17)8(16)6(4)14/h10-11,19H,18H2,1-3H3/t10-,11-/m0/s1
InChIKeyKIYBUMBCWFZIFO-QWRGUYRKSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 131299540
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171261410
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol
CID 171161596
(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride
CID 171237075
(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171264774
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171270448
(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171267756
(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
CID 171160472
4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol
CID 169008825
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
CID 171161092
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171161491

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol (CID 171161912) is (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol is CC(C)(C)[C@@H](O)[C@@H](N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol?
The InChIKey is KIYBUMBCWFZIFO-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-12(2,3)11(19)10(18)4-5(13)7(15)9(17)8(16)6(4)14/h10-11,19H,18H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol?
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol has a molecular weight of 283.24 g/mol, XLogP of 2.79, 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-(2,3,4,5,6-pentafluorophenyl)butan-2-ol is sourced from PubChem (CID 171161912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).