(2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol

C15H31FO2 — CID 89035680

IUPAC(2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol
SMILESCCCC(CC)OC(C)(C)CC(C)(C)[C@H](O)CF
InChIInChI=1S/C15H31FO2/c1-7-9-12(8-2)18-15(5,6)11-14(3,4)13(17)10-16/h12-13,17H,7-11H2,1-6H3/t12?,13-/m1/s1
InChIKeyPBZPNSIBLQDNRY-ZGTCLIOFSA-N
MW262.41 g/mol
LogP4.11
Rot. Bonds9

About (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol

(2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol (PubChem CID 89035680) has the molecular formula C15H31FO2 and a molecular weight of 262.41 g/mol. Its IUPAC name is (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol.

Molecular Properties

Compound Name(2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol
PubChem CID89035680
Molecular FormulaC15H31FO2
Molecular Weight262.41 g/mol
Exact Mass262.23
IUPAC Name(2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol
SMILESCCCC(CC)OC(C)(C)CC(C)(C)[C@H](O)CF
InChIInChI=1S/C15H31FO2/c1-7-9-12(8-2)18-15(5,6)11-14(3,4)13(17)10-16/h12-13,17H,7-11H2,1-6H3/t12?,13-/m1/s1
InChIKeyPBZPNSIBLQDNRY-ZGTCLIOFSA-N
XLogP4.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol?
The IUPAC name of (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol (CID 89035680) is (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol.
What is the SMILES notation for (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol?
The canonical SMILES for (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol is CCCC(CC)OC(C)(C)CC(C)(C)[C@H](O)CF.
What is the InChIKey of (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol?
The InChIKey is PBZPNSIBLQDNRY-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H31FO2/c1-7-9-12(8-2)18-15(5,6)11-14(3,4)13(17)10-16/h12-13,17H,7-11H2,1-6H3/t12?,13-/m1/s1.
What are the key properties of (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol?
(2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol has a molecular weight of 262.41 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol is sourced from PubChem (CID 89035680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).