1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane

C9H11F9O — CID 163452103

IUPAC1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane
SMILESCCCOC(C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F9O/c1-3-4-19-5(2)6(7(10,11)12,8(13,14)15)9(16,17)18/h5H,3-4H2,1-2H3
InChIKeyBHLMEUXICRYAKQ-UHFFFAOYSA-N
MW306.17 g/mol
LogP4.47
Rot. Bonds4

About 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane

1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane (PubChem CID 163452103) has the molecular formula C9H11F9O and a molecular weight of 306.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane
PubChem CID163452103
Molecular FormulaC9H11F9O
Molecular Weight306.17 g/mol
Exact Mass306.07
IUPAC Name1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane
SMILESCCCOC(C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F9O/c1-3-4-19-5(2)6(7(10,11)12,8(13,14)15)9(16,17)18/h5H,3-4H2,1-2H3
InChIKeyBHLMEUXICRYAKQ-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2,3-dipropoxypentane;propane-1,2-diol
CID 158196874
(2R,3R)-2,3-dipropoxybutane
CID 118445331
1-propoxypropane-1-thiol
CID 57215222
3-ethoxy-1,1,1-trifluoro-2-propoxypropane
CID 88691879
dipropoxymethyl 2,2,2-trifluoroacetate
CID 87157146
N-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]hexan-1-amine
CID 66276841
1-propoxypropan-1-ol;hydrate
CID 174406445
2-[2-(2-propan-2-yloxyethoxy)ethoxy]propane;1-[2-(2-propoxyethoxy)ethoxy]propane
CID 162194347
1-methoxy-1-propoxypropane
CID 19963975
1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]propane
CID 130291288
1-[aminosilyl(propoxy)methoxy]propane
CID 123443850
2-(chloromethoxy)-1,1,1-trifluoropropane
CID 55303779

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane (CID 163452103) is 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane is CCCOC(C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane?
The InChIKey is BHLMEUXICRYAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O/c1-3-4-19-5(2)6(7(10,11)12,8(13,14)15)9(16,17)18/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane?
1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane has a molecular weight of 306.17 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane is sourced from PubChem (CID 163452103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).