1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol

C10H16F2O — CID 165497637

IUPAC1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol
SMILESCC(C)(C)C1(O)C=CC(F)(F)CC1
InChIInChI=1S/C10H16F2O/c1-8(2,3)9(13)4-6-10(11,12)7-5-9/h4,6,13H,5,7H2,1-3H3
InChIKeyWGIXVMTWIUOFRS-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.75
Rot. Bonds

About 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol

1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol (PubChem CID 165497637) has the molecular formula C10H16F2O and a molecular weight of 190.23 g/mol. Its IUPAC name is 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol
PubChem CID165497637
Molecular FormulaC10H16F2O
Molecular Weight190.23 g/mol
Exact Mass190.12
IUPAC Name1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol
SMILESCC(C)(C)C1(O)C=CC(F)(F)CC1
InChIInChI=1S/C10H16F2O/c1-8(2,3)9(13)4-6-10(11,12)7-5-9/h4,6,13H,5,7H2,1-3H3
InChIKeyWGIXVMTWIUOFRS-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol?
The IUPAC name of 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol (CID 165497637) is 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol.
What is the SMILES notation for 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol?
The canonical SMILES for 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol is CC(C)(C)C1(O)C=CC(F)(F)CC1.
What is the InChIKey of 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol?
The InChIKey is WGIXVMTWIUOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O/c1-8(2,3)9(13)4-6-10(11,12)7-5-9/h4,6,13H,5,7H2,1-3H3.
What are the key properties of 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol?
1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol has a molecular weight of 190.23 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,4-difluorocyclohex-2-en-1-ol is sourced from PubChem (CID 165497637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).