(5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol

C9H20FNO — CID 155057078

IUPAC(5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol
SMILESCC(C(C)C(C)(O)CN)[C@H](C)F
InChIInChI=1S/C9H20FNO/c1-6(8(3)10)7(2)9(4,12)5-11/h6-8,12H,5,11H2,1-4H3/t6?,7?,8-,9?/m0/s1
InChIKeyXCOQEVYBTHIBHE-HZMRZXPBSA-N
MW177.26 g/mol
LogP1.33
Rot. Bonds4

About (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol

(5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol (PubChem CID 155057078) has the molecular formula C9H20FNO and a molecular weight of 177.26 g/mol. Its IUPAC name is (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol.

Molecular Properties

Compound Name(5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol
PubChem CID155057078
Molecular FormulaC9H20FNO
Molecular Weight177.26 g/mol
Exact Mass177.15
IUPAC Name(5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol
SMILESCC(C(C)C(C)(O)CN)[C@H](C)F
InChIInChI=1S/C9H20FNO/c1-6(8(3)10)7(2)9(4,12)5-11/h6-8,12H,5,11H2,1-4H3/t6?,7?,8-,9?/m0/s1
InChIKeyXCOQEVYBTHIBHE-HZMRZXPBSA-N
XLogP1.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol?
The IUPAC name of (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol (CID 155057078) is (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol.
What is the SMILES notation for (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol?
The canonical SMILES for (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol is CC(C(C)C(C)(O)CN)[C@H](C)F.
What is the InChIKey of (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol?
The InChIKey is XCOQEVYBTHIBHE-HZMRZXPBSA-N. The full InChI is InChI=1S/C9H20FNO/c1-6(8(3)10)7(2)9(4,12)5-11/h6-8,12H,5,11H2,1-4H3/t6?,7?,8-,9?/m0/s1.
What are the key properties of (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol?
(5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol has a molecular weight of 177.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-amino-5-fluoro-2,3,4-trimethylhexan-2-ol is sourced from PubChem (CID 155057078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).