5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene

C17H26F2 — CID 141141555

IUPAC5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene
SMILESCC(C)(C)C1C=CC=CC1CC1CCC(F)(F)CC1
InChIInChI=1S/C17H26F2/c1-16(2,3)15-7-5-4-6-14(15)12-13-8-10-17(18,19)11-9-13/h4-7,13-15H,8-12H2,1-3H3
InChIKeyXPDIYKDTMJJUKF-UHFFFAOYSA-N
MW268.39 g/mol
LogP5.61
Rot. Bonds2

About 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene

5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene (PubChem CID 141141555) has the molecular formula C17H26F2 and a molecular weight of 268.39 g/mol. Its IUPAC name is 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene
PubChem CID141141555
Molecular FormulaC17H26F2
Molecular Weight268.39 g/mol
Exact Mass268.20
IUPAC Name5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene
SMILESCC(C)(C)C1C=CC=CC1CC1CCC(F)(F)CC1
InChIInChI=1S/C17H26F2/c1-16(2,3)15-7-5-4-6-14(15)12-13-8-10-17(18,19)11-9-13/h4-7,13-15H,8-12H2,1-3H3
InChIKeyXPDIYKDTMJJUKF-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.39
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene (CID 141141555) is 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene is CC(C)(C)C1C=CC=CC1CC1CCC(F)(F)CC1.
What is the InChIKey of 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene?
The InChIKey is XPDIYKDTMJJUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2/c1-16(2,3)15-7-5-4-6-14(15)12-13-8-10-17(18,19)11-9-13/h4-7,13-15H,8-12H2,1-3H3.
What are the key properties of 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene?
5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene has a molecular weight of 268.39 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-[(4,4-difluorocyclohexyl)methyl]cyclohexa-1,3-diene is sourced from PubChem (CID 141141555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).