2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol

C11H17FO — CID 166811241

IUPAC2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol
SMILESCC1CC(O)=C(C(C)(C)C)C=C1F
InChIInChI=1S/C11H17FO/c1-7-5-10(13)8(6-9(7)12)11(2,3)4/h6-7,13H,5H2,1-4H3
InChIKeySQBNICWKGUYHFL-UHFFFAOYSA-N
MW184.25 g/mol
LogP3.74
Rot. Bonds

About 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol

2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol (PubChem CID 166811241) has the molecular formula C11H17FO and a molecular weight of 184.25 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol
PubChem CID166811241
Molecular FormulaC11H17FO
Molecular Weight184.25 g/mol
Exact Mass184.13
IUPAC Name2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol
SMILESCC1CC(O)=C(C(C)(C)C)C=C1F
InChIInChI=1S/C11H17FO/c1-7-5-10(13)8(6-9(7)12)11(2,3)4/h6-7,13H,5H2,1-4H3
InChIKeySQBNICWKGUYHFL-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol (CID 166811241) is 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol is CC1CC(O)=C(C(C)(C)C)C=C1F.
What is the InChIKey of 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is SQBNICWKGUYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO/c1-7-5-10(13)8(6-9(7)12)11(2,3)4/h6-7,13H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol?
2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 184.25 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 166811241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).