tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane

C21H37F — CID 167625825

IUPACtert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane
SMILESC.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccccc1F
InChIInChI=1S/C10H13F.C10H20.CH4/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;/h4-7H,1-3H3;9H,4-8H2,1-3H3;1H4
InChIKeyNBVKBHHFVMXMNR-UHFFFAOYSA-N
MW308.52 g/mol
LogP7.37
Rot. Bonds

About tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane

tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane (PubChem CID 167625825) has the molecular formula C21H37F and a molecular weight of 308.52 g/mol. Its IUPAC name is tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane.

Molecular Properties

Compound Nametert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane
PubChem CID167625825
Molecular FormulaC21H37F
Molecular Weight308.52 g/mol
Exact Mass308.29
IUPAC Nametert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane
SMILESC.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccccc1F
InChIInChI=1S/C10H13F.C10H20.CH4/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;/h4-7H,1-3H3;9H,4-8H2,1-3H3;1H4
InChIKeyNBVKBHHFVMXMNR-UHFFFAOYSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.52
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane?
The IUPAC name of tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane (CID 167625825) is tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane.
What is the SMILES notation for tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane?
The canonical SMILES for tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane is C.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccccc1F.
What is the InChIKey of tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane?
The InChIKey is NBVKBHHFVMXMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F.C10H20.CH4/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;/h4-7H,1-3H3;9H,4-8H2,1-3H3;1H4.
What are the key properties of tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane?
tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane has a molecular weight of 308.52 g/mol, XLogP of 7.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;1-tert-butyl-2-fluorobenzene;methane is sourced from PubChem (CID 167625825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).