3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane

C12H20F6O — CID 175162814

IUPAC3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane
SMILESCCC(F)(CC)C(F)(F)OC(F)(F)C(F)(CC)CC
InChIInChI=1S/C12H20F6O/c1-5-9(13,6-2)11(15,16)19-12(17,18)10(14,7-3)8-4/h5-8H2,1-4H3
InChIKeyZMULHHPWHWYKLZ-UHFFFAOYSA-N
MW294.28 g/mol
LogP5.25
Rot. Bonds8

About 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane

3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane (PubChem CID 175162814) has the molecular formula C12H20F6O and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane.

Molecular Properties

Compound Name3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane
PubChem CID175162814
Molecular FormulaC12H20F6O
Molecular Weight294.28 g/mol
Exact Mass294.14
IUPAC Name3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane
SMILESCCC(F)(CC)C(F)(F)OC(F)(F)C(F)(CC)CC
InChIInChI=1S/C12H20F6O/c1-5-9(13,6-2)11(15,16)19-12(17,18)10(14,7-3)8-4/h5-8H2,1-4H3
InChIKeyZMULHHPWHWYKLZ-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.28
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane?
The IUPAC name of 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane (CID 175162814) is 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane.
What is the SMILES notation for 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane?
The canonical SMILES for 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane is CCC(F)(CC)C(F)(F)OC(F)(F)C(F)(CC)CC.
What is the InChIKey of 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane?
The InChIKey is ZMULHHPWHWYKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O/c1-5-9(13,6-2)11(15,16)19-12(17,18)10(14,7-3)8-4/h5-8H2,1-4H3.
What are the key properties of 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane?
3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane has a molecular weight of 294.28 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,1,2-trifluorobutoxy)-difluoromethyl]-3-fluoropentane is sourced from PubChem (CID 175162814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).