3-tert-butyl-5-(trifluoromethyl)-4H-pyran

C10H13F3O — CID 165371972

IUPAC3-tert-butyl-5-(trifluoromethyl)-4H-pyran
SMILESCC(C)(C)C1=COC=C(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O/c1-9(2,3)7-4-8(6-14-5-7)10(11,12)13/h5-6H,4H2,1-3H3
InChIKeyRGKPAUZOXYCVCM-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.78
Rot. Bonds

About 3-tert-butyl-5-(trifluoromethyl)-4H-pyran

3-tert-butyl-5-(trifluoromethyl)-4H-pyran (PubChem CID 165371972) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-tert-butyl-5-(trifluoromethyl)-4H-pyran.

Molecular Properties

Compound Name3-tert-butyl-5-(trifluoromethyl)-4H-pyran
PubChem CID165371972
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name3-tert-butyl-5-(trifluoromethyl)-4H-pyran
SMILESCC(C)(C)C1=COC=C(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O/c1-9(2,3)7-4-8(6-14-5-7)10(11,12)13/h5-6H,4H2,1-3H3
InChIKeyRGKPAUZOXYCVCM-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-4H-pyran?
The IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-4H-pyran (CID 165371972) is 3-tert-butyl-5-(trifluoromethyl)-4H-pyran.
What is the SMILES notation for 3-tert-butyl-5-(trifluoromethyl)-4H-pyran?
The canonical SMILES for 3-tert-butyl-5-(trifluoromethyl)-4H-pyran is CC(C)(C)C1=COC=C(C(F)(F)F)C1.
What is the InChIKey of 3-tert-butyl-5-(trifluoromethyl)-4H-pyran?
The InChIKey is RGKPAUZOXYCVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-9(2,3)7-4-8(6-14-5-7)10(11,12)13/h5-6H,4H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(trifluoromethyl)-4H-pyran?
3-tert-butyl-5-(trifluoromethyl)-4H-pyran has a molecular weight of 206.21 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trifluoromethyl)-4H-pyran is sourced from PubChem (CID 165371972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).