2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol

C17H26BrFO2S — CID 155776647

IUPAC2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol
SMILESCCC(O)C(CO)(CCC1CCCCC1)c1sc(F)cc1Br
InChIInChI=1S/C17H26BrFO2S/c1-2-14(21)17(11-20,16-13(18)10-15(19)22-16)9-8-12-6-4-3-5-7-12/h10,12,14,20-21H,2-9,11H2,1H3
InChIKeyHPPLOLMJEZPYIX-UHFFFAOYSA-N
MW393.36 g/mol
LogP5.01
Rot. Bonds7

About 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol

2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol (PubChem CID 155776647) has the molecular formula C17H26BrFO2S and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol.

Molecular Properties

Compound Name2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol
PubChem CID155776647
Molecular FormulaC17H26BrFO2S
Molecular Weight393.36 g/mol
Exact Mass392.08
IUPAC Name2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol
SMILESCCC(O)C(CO)(CCC1CCCCC1)c1sc(F)cc1Br
InChIInChI=1S/C17H26BrFO2S/c1-2-14(21)17(11-20,16-13(18)10-15(19)22-16)9-8-12-6-4-3-5-7-12/h10,12,14,20-21H,2-9,11H2,1H3
InChIKeyHPPLOLMJEZPYIX-UHFFFAOYSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol?
The IUPAC name of 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol (CID 155776647) is 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol.
What is the SMILES notation for 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol?
The canonical SMILES for 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol is CCC(O)C(CO)(CCC1CCCCC1)c1sc(F)cc1Br.
What is the InChIKey of 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol?
The InChIKey is HPPLOLMJEZPYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFO2S/c1-2-14(21)17(11-20,16-13(18)10-15(19)22-16)9-8-12-6-4-3-5-7-12/h10,12,14,20-21H,2-9,11H2,1H3.
What are the key properties of 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol?
2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol has a molecular weight of 393.36 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol is sourced from PubChem (CID 155776647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).