1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane

C13H21F3O — CID 135080583

IUPAC1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane
SMILESC=C(OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-9(13(14,15)16)17-11-7-5-10(6-8-11)12(2,3)4/h10-11H,1,5-8H2,2-4H3
InChIKeyCCZHHHZXNRGRRZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.68
Rot. Bonds2

About 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane

1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane (PubChem CID 135080583) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane
PubChem CID135080583
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane
SMILESC=C(OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-9(13(14,15)16)17-11-7-5-10(6-8-11)12(2,3)4/h10-11H,1,5-8H2,2-4H3
InChIKeyCCZHHHZXNRGRRZ-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane?
The IUPAC name of 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane (CID 135080583) is 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane?
The canonical SMILES for 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane is C=C(OC1CCC(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane?
The InChIKey is CCZHHHZXNRGRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-9(13(14,15)16)17-11-7-5-10(6-8-11)12(2,3)4/h10-11H,1,5-8H2,2-4H3.
What are the key properties of 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane?
1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane has a molecular weight of 250.30 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexane is sourced from PubChem (CID 135080583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).