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

C7H15FO2 — CID 134933849

IUPAC(2S,3R)-2-fluoro-5-methylhexane-1,3-diol
SMILESCC(C)C[C@@H](O)[C@@H](F)CO
InChIInChI=1S/C7H15FO2/c1-5(2)3-7(10)6(8)4-9/h5-7,9-10H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyJNHLMUYFJUJQDR-NKWVEPMBSA-N
MW150.19 g/mol
LogP0.72
Rot. Bonds4

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

(2S,3R)-2-fluoro-5-methylhexane-1,3-diol (PubChem CID 134933849) has the molecular formula C7H15FO2 and a molecular weight of 150.19 g/mol. Its IUPAC name is (2S,3R)-2-fluoro-5-methylhexane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-fluoro-5-methylhexane-1,3-diol
PubChem CID134933849
Molecular FormulaC7H15FO2
Molecular Weight150.19 g/mol
Exact Mass150.11
IUPAC Name(2S,3R)-2-fluoro-5-methylhexane-1,3-diol
SMILESCC(C)C[C@@H](O)[C@@H](F)CO
InChIInChI=1S/C7H15FO2/c1-5(2)3-7(10)6(8)4-9/h5-7,9-10H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyJNHLMUYFJUJQDR-NKWVEPMBSA-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

2-Methyl-1,3-pentanediol
CID 61099
4-Methylpentane-1,3-diol
CID 12896295
(2R,3R)-2-Methyl-1,3-pentanediol
CID 10986199
(3R)-4-methylpentane-1,3-diol
CID 12896297
5-Methylhexane-2,4-diol
CID 4914394
2-Methyl-1,3-pentanediol, (2S,3R)-
CID 12538465
2-Methylhexandiol-4.6
CID 13925435
(2R,4R)-5-methylhexane-2,4-diol
CID 7061178
(2R,3S)-2-methylpentane-1,3-diol
CID 10877093
(2S,3R)-2-fluoro-4-methylpentane-1,3-diol
CID 11446362
(2S,3R)-2-fluorohexane-1,3-diol
CID 131132530
(2S,3R)-3-fluoro-5-methylhexane-1,2-diol
CID 134995934

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-fluoro-5-methylhexane-1,3-diol?
The IUPAC name of (2S,3R)-2-fluoro-5-methylhexane-1,3-diol (CID 134933849) is (2S,3R)-2-fluoro-5-methylhexane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-fluoro-5-methylhexane-1,3-diol?
The canonical SMILES for (2S,3R)-2-fluoro-5-methylhexane-1,3-diol is CC(C)C[C@@H](O)[C@@H](F)CO.
What is the InChIKey of (2S,3R)-2-fluoro-5-methylhexane-1,3-diol?
The InChIKey is JNHLMUYFJUJQDR-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H15FO2/c1-5(2)3-7(10)6(8)4-9/h5-7,9-10H,3-4H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (2S,3R)-2-fluoro-5-methylhexane-1,3-diol?
(2S,3R)-2-fluoro-5-methylhexane-1,3-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)-2-fluoro-5-methylhexane-1,3-diol is sourced from PubChem (CID 134933849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).