(2S,3R)-2-fluoro-4-methylpentane-1,3-diol

C6H13FO2 — CID 11446362

IUPAC(2S,3R)-2-fluoro-4-methylpentane-1,3-diol
SMILESCC(C)[C@@H](O)[C@@H](F)CO
InChIInChI=1S/C6H13FO2/c1-4(2)6(9)5(7)3-8/h4-6,8-9H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeySQAXOFNHZOTAQG-NTSWFWBYSA-N
MW136.17 g/mol
LogP0.33
Rot. Bonds3

About (2S,3R)-2-fluoro-4-methylpentane-1,3-diol

(2S,3R)-2-fluoro-4-methylpentane-1,3-diol (PubChem CID 11446362) has the molecular formula C6H13FO2 and a molecular weight of 136.17 g/mol. Its IUPAC name is (2S,3R)-2-fluoro-4-methylpentane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-fluoro-4-methylpentane-1,3-diol
PubChem CID11446362
Molecular FormulaC6H13FO2
Molecular Weight136.17 g/mol
Exact Mass136.09
IUPAC Name(2S,3R)-2-fluoro-4-methylpentane-1,3-diol
SMILESCC(C)[C@@H](O)[C@@H](F)CO
InChIInChI=1S/C6H13FO2/c1-4(2)6(9)5(7)3-8/h4-6,8-9H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeySQAXOFNHZOTAQG-NTSWFWBYSA-N
XLogP0.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.33
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
2-Methylpentane-1,4-diol
CID 222516
2-Propyl-1,3-propanediol
CID 7021156
1,3-Pentanediol, 2-ethyl-
CID 207402
(2R,3R)-2-Methyl-1,3-pentanediol
CID 10986199
2,4-Dimethylpentane-1,3-diol
CID 13272618
(3R)-4-methylpentane-1,3-diol
CID 12896297
(2S,3R)-2,4-dimethylpentane-1,3-diol
CID 11804798
5-Methylhexane-2,4-diol
CID 4914394
(2R,3S)-2,4-dimethylpentane-1,3-diol
CID 11961388
2-Methyl-1,3-pentanediol, (2S,3R)-
CID 12538465

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-fluoro-4-methylpentane-1,3-diol?
The IUPAC name of (2S,3R)-2-fluoro-4-methylpentane-1,3-diol (CID 11446362) is (2S,3R)-2-fluoro-4-methylpentane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-fluoro-4-methylpentane-1,3-diol?
The canonical SMILES for (2S,3R)-2-fluoro-4-methylpentane-1,3-diol is CC(C)[C@@H](O)[C@@H](F)CO.
What is the InChIKey of (2S,3R)-2-fluoro-4-methylpentane-1,3-diol?
The InChIKey is SQAXOFNHZOTAQG-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H13FO2/c1-4(2)6(9)5(7)3-8/h4-6,8-9H,3H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of (2S,3R)-2-fluoro-4-methylpentane-1,3-diol?
(2S,3R)-2-fluoro-4-methylpentane-1,3-diol has a molecular weight of 136.17 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-fluoro-4-methylpentane-1,3-diol is sourced from PubChem (CID 11446362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).