(2S,3R)-3-fluoro-5-methylhexane-1,2-diol

C7H15FO2 — CID 134995934

IUPAC(2S,3R)-3-fluoro-5-methylhexane-1,2-diol
SMILESCC(C)C[C@@H](F)[C@@H](O)CO
InChIInChI=1S/C7H15FO2/c1-5(2)3-6(8)7(10)4-9/h5-7,9-10H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeySGSCBJPMIFNTEP-RQJHMYQMSA-N
MW150.19 g/mol
LogP0.72
Rot. Bonds4

About (2S,3R)-3-fluoro-5-methylhexane-1,2-diol

(2S,3R)-3-fluoro-5-methylhexane-1,2-diol (PubChem CID 134995934) has the molecular formula C7H15FO2 and a molecular weight of 150.19 g/mol. Its IUPAC name is (2S,3R)-3-fluoro-5-methylhexane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-fluoro-5-methylhexane-1,2-diol
PubChem CID134995934
Molecular FormulaC7H15FO2
Molecular Weight150.19 g/mol
Exact Mass150.11
IUPAC Name(2S,3R)-3-fluoro-5-methylhexane-1,2-diol
SMILESCC(C)C[C@@H](F)[C@@H](O)CO
InChIInChI=1S/C7H15FO2/c1-5(2)3-6(8)7(10)4-9/h5-7,9-10H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeySGSCBJPMIFNTEP-RQJHMYQMSA-N
XLogP0.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-fluorohexane-1,2-diol
CID 14685332
(2S,3R)-3-fluoro-4-methylpentane-1,2-diol
CID 130747055
(2S,3R)-2-fluoro-5-methylhexane-1,3-diol
CID 134933849
(2R,3S)-3-fluorohexane-1,2-diol
CID 134995731
5-Methylhexane-1,2-diol
CID 15270165
Isobutyl glycerine
CID 19873952
4-Methylpentane-1,2-diol
CID 91171
(S)-4-Methylpentane-1,2-diol
CID 10909553
3-Methylhexane-1,2-diol
CID 13403650
2-Fluoro-5-methylhexan-1-ol
CID 22000456
3-Fluoro-5-methylhexan-1-ol
CID 54215071
1-Fluoro-5-methylhexane-2,3-diol
CID 59547094

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-fluoro-5-methylhexane-1,2-diol?
The IUPAC name of (2S,3R)-3-fluoro-5-methylhexane-1,2-diol (CID 134995934) is (2S,3R)-3-fluoro-5-methylhexane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-fluoro-5-methylhexane-1,2-diol?
The canonical SMILES for (2S,3R)-3-fluoro-5-methylhexane-1,2-diol is CC(C)C[C@@H](F)[C@@H](O)CO.
What is the InChIKey of (2S,3R)-3-fluoro-5-methylhexane-1,2-diol?
The InChIKey is SGSCBJPMIFNTEP-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H15FO2/c1-5(2)3-6(8)7(10)4-9/h5-7,9-10H,3-4H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-3-fluoro-5-methylhexane-1,2-diol?
(2S,3R)-3-fluoro-5-methylhexane-1,2-diol has a molecular weight of 150.19 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-fluoro-5-methylhexane-1,2-diol is sourced from PubChem (CID 134995934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).