6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol

C17H16F4O — CID 15939942

IUPAC6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol
SMILESCCCCc1c(F)c(F)c(C#CC#CC(C)(C)O)c(F)c1F
InChIInChI=1S/C17H16F4O/c1-4-5-8-11-13(18)15(20)12(16(21)14(11)19)9-6-7-10-17(2,3)22/h22H,4-5,8H2,1-3H3
InChIKeyUOMPAPWAQCXJFD-UHFFFAOYSA-N
MW312.31 g/mol
LogP3.71
Rot. Bonds3

About 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol

6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol (PubChem CID 15939942) has the molecular formula C17H16F4O and a molecular weight of 312.31 g/mol. Its IUPAC name is 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol.

Molecular Properties

Compound Name6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol
PubChem CID15939942
Molecular FormulaC17H16F4O
Molecular Weight312.31 g/mol
Exact Mass312.11
IUPAC Name6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol
SMILESCCCCc1c(F)c(F)c(C#CC#CC(C)(C)O)c(F)c1F
InChIInChI=1S/C17H16F4O/c1-4-5-8-11-13(18)15(20)12(16(21)14(11)19)9-6-7-10-17(2,3)22/h22H,4-5,8H2,1-3H3
InChIKeyUOMPAPWAQCXJFD-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol?
The IUPAC name of 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol (CID 15939942) is 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol.
What is the SMILES notation for 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol?
The canonical SMILES for 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol is CCCCc1c(F)c(F)c(C#CC#CC(C)(C)O)c(F)c1F.
What is the InChIKey of 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol?
The InChIKey is UOMPAPWAQCXJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4O/c1-4-5-8-11-13(18)15(20)12(16(21)14(11)19)9-6-7-10-17(2,3)22/h22H,4-5,8H2,1-3H3.
What are the key properties of 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol?
6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol has a molecular weight of 312.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol is sourced from PubChem (CID 15939942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).