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

C13H19F2NO — CID 171237054

IUPAC(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NO/c1-13(2,3)12(16)7-11(17)9-5-4-8(14)6-10(9)15/h4-6,11-12,17H,7,16H2,1-3H3/t11-,12-/m0/s1
InChIKeyXYNNAZRBJMXQSK-RYUDHWBXSA-N
MW243.30 g/mol
LogP2.76
Rot. Bonds3

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

(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol (PubChem CID 171237054) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
PubChem CID171237054
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NO/c1-13(2,3)12(16)7-11(17)9-5-4-8(14)6-10(9)15/h4-6,11-12,17H,7,16H2,1-3H3/t11-,12-/m0/s1
InChIKeyXYNNAZRBJMXQSK-RYUDHWBXSA-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

(1S,3S)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237018
(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237631
1-(2,4-difluorophenyl)-3-methylbutan-1-ol
CID 61087910
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
(1S,3S)-3-amino-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237148
(1R,3R)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237638
1-(2,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 43197752
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359
(1R,3S)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236723
2-(tert-butylamino)-1-(2,4-difluorophenyl)ethanol
CID 60900936
4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
CID 171237120
(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171236754

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol (CID 171237054) is (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol is CC(C)(C)[C@@H](N)C[C@H](O)c1ccc(F)cc1F.
What is the InChIKey of (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is XYNNAZRBJMXQSK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-13(2,3)12(16)7-11(17)9-5-4-8(14)6-10(9)15/h4-6,11-12,17H,7,16H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol?
(1S,3S)-3-amino-1-(2,4-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 (1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 171237054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).