4-(difluoromethyl)-3,4-di(propan-2-yl)oxane

C12H22F2O — CID 121421960

IUPAC4-(difluoromethyl)-3,4-di(propan-2-yl)oxane
SMILESCC(C)C1COCCC1(C(C)C)C(F)F
InChIInChI=1S/C12H22F2O/c1-8(2)10-7-15-6-5-12(10,9(3)4)11(13)14/h8-11H,5-7H2,1-4H3
InChIKeyGHHKDRRBZIIKIN-UHFFFAOYSA-N
MW220.30 g/mol
LogP3.59
Rot. Bonds3

About 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane

4-(difluoromethyl)-3,4-di(propan-2-yl)oxane (PubChem CID 121421960) has the molecular formula C12H22F2O and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane.

Molecular Properties

Compound Name4-(difluoromethyl)-3,4-di(propan-2-yl)oxane
PubChem CID121421960
Molecular FormulaC12H22F2O
Molecular Weight220.30 g/mol
Exact Mass220.16
IUPAC Name4-(difluoromethyl)-3,4-di(propan-2-yl)oxane
SMILESCC(C)C1COCCC1(C(C)C)C(F)F
InChIInChI=1S/C12H22F2O/c1-8(2)10-7-15-6-5-12(10,9(3)4)11(13)14/h8-11H,5-7H2,1-4H3
InChIKeyGHHKDRRBZIIKIN-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-Fluoroethoxy)-3,5,5-trimethylhexane
CID 54376322
(4S)-2,4-dimethyl-2-(trifluoromethyl)oxane
CID 57682168
(4R)-2,4-dimethyl-2,4-bis(trifluoromethyl)oxane
CID 57682225
2,4,4-Trimethyl-2-(trifluoromethyl)oxane
CID 57682260
(4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane
CID 58241357
4-(Difluoromethyl)-4-propan-2-yloxane
CID 59327015
2,3-Dimethyl-4,4-bis(trifluoromethyl)oxane
CID 88538629
4,5-Dimethyl-2,2-bis(trifluoromethyl)oxane
CID 89331512
(3S)-3,4-ditert-butyl-5-(1-fluoroethyl)oxane
CID 89936024
(5S)-4,5-ditert-butyl-2-(fluoromethyl)oxane
CID 89936028
(5S)-4,5-ditert-butyl-2-(difluoromethyl)oxane
CID 89936029
(3S)-3,4-ditert-butyl-5-(fluoromethyl)oxane
CID 89936032

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane?
The IUPAC name of 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane (CID 121421960) is 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane.
What is the SMILES notation for 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane?
The canonical SMILES for 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane is CC(C)C1COCCC1(C(C)C)C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane?
The InChIKey is GHHKDRRBZIIKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O/c1-8(2)10-7-15-6-5-12(10,9(3)4)11(13)14/h8-11H,5-7H2,1-4H3.
What are the key properties of 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane?
4-(difluoromethyl)-3,4-di(propan-2-yl)oxane has a molecular weight of 220.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3,4-di(propan-2-yl)oxane is sourced from PubChem (CID 121421960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).