(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol

C13H19F2NO — CID 171236754

IUPAC(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@@H](N)C[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C13H19F2NO/c1-13(2,3)11(16)7-10(17)12-8(14)5-4-6-9(12)15/h4-6,10-11,17H,7,16H2,1-3H3/t10-,11+/m1/s1
InChIKeyRWIQWWYPMRVWED-MNOVXSKESA-N
MW243.30 g/mol
LogP2.76
Rot. Bonds3

About (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol

(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol (PubChem CID 171236754) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
PubChem CID171236754
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@@H](N)C[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C13H19F2NO/c1-13(2,3)11(16)7-10(17)12-8(14)5-4-6-9(12)15/h4-6,10-11,17H,7,16H2,1-3H3/t10-,11+/m1/s1
InChIKeyRWIQWWYPMRVWED-MNOVXSKESA-N
XLogP2.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237671
(1R,3R)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237644
(1S,3S)-3-amino-1-(2,6-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237213
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359
(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride
CID 171237075
(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236880
(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237008
(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236881
(1S,3R)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237314
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237054
1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 65148322

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol (CID 171236754) is (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol is CC(C)(C)[C@@H](N)C[C@@H](O)c1c(F)cccc1F.
What is the InChIKey of (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is RWIQWWYPMRVWED-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19F2NO/c1-13(2,3)11(16)7-10(17)12-8(14)5-4-6-9(12)15/h4-6,10-11,17H,7,16H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol?
(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol has a molecular weight of 243.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 171236754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).