(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol

C12H17F2NO — CID 131531644

IUPAC(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(F)c([C@H](N)[C@H](O)C(C)C)c1F
InChIInChI=1S/C12H17F2NO/c1-6(2)12(16)11(15)9-8(13)5-4-7(3)10(9)14/h4-6,11-12,16H,15H2,1-3H3/t11-,12+/m0/s1
InChIKeyKKROVLUVULEIPB-NWDGAFQWSA-N
MW229.27 g/mol
LogP2.29
Rot. Bonds3

About (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol

(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol (PubChem CID 131531644) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
PubChem CID131531644
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(F)c([C@H](N)[C@H](O)C(C)C)c1F
InChIInChI=1S/C12H17F2NO/c1-6(2)12(16)11(15)9-8(13)5-4-7(3)10(9)14/h4-6,11-12,16H,15H2,1-3H3/t11-,12+/m0/s1
InChIKeyKKROVLUVULEIPB-NWDGAFQWSA-N
XLogP2.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131407763
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171249742
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171264115
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol
CID 112575615
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 131255211
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171269778

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol (CID 131531644) is (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol is Cc1ccc(F)c([C@H](N)[C@H](O)C(C)C)c1F.
What is the InChIKey of (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol?
The InChIKey is KKROVLUVULEIPB-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-6(2)12(16)11(15)9-8(13)5-4-7(3)10(9)14/h4-6,11-12,16H,15H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol has a molecular weight of 229.27 g/mol, XLogP of 2.29, 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-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 131531644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).