4-(difluoromethyl)-4-propan-2-yloxane

C9H16F2O — CID 59327015

IUPAC4-(difluoromethyl)-4-propan-2-yloxane
SMILESCC(C)C1(C(F)F)CCOCC1
InChIInChI=1S/C9H16F2O/c1-7(2)9(8(10)11)3-5-12-6-4-9/h7-8H,3-6H2,1-2H3
InChIKeyXWITZUMGQRHWLQ-UHFFFAOYSA-N
MW178.22 g/mol
LogP2.70
Rot. Bonds2

About 4-(difluoromethyl)-4-propan-2-yloxane

4-(difluoromethyl)-4-propan-2-yloxane (PubChem CID 59327015) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 4-(difluoromethyl)-4-propan-2-yloxane.

Molecular Properties

Compound Name4-(difluoromethyl)-4-propan-2-yloxane
PubChem CID59327015
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name4-(difluoromethyl)-4-propan-2-yloxane
SMILESCC(C)C1(C(F)F)CCOCC1
InChIInChI=1S/C9H16F2O/c1-7(2)9(8(10)11)3-5-12-6-4-9/h7-8H,3-6H2,1-2H3
InChIKeyXWITZUMGQRHWLQ-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-4-propan-2-yloxane?
The IUPAC name of 4-(difluoromethyl)-4-propan-2-yloxane (CID 59327015) is 4-(difluoromethyl)-4-propan-2-yloxane.
What is the SMILES notation for 4-(difluoromethyl)-4-propan-2-yloxane?
The canonical SMILES for 4-(difluoromethyl)-4-propan-2-yloxane is CC(C)C1(C(F)F)CCOCC1.
What is the InChIKey of 4-(difluoromethyl)-4-propan-2-yloxane?
The InChIKey is XWITZUMGQRHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-7(2)9(8(10)11)3-5-12-6-4-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(difluoromethyl)-4-propan-2-yloxane?
4-(difluoromethyl)-4-propan-2-yloxane has a molecular weight of 178.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-4-propan-2-yloxane is sourced from PubChem (CID 59327015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).