1,1,1,2,4,4,4-heptafluoro-3-methoxybutane

C5H5F7O — CID 57200862

IUPAC1,1,1,2,4,4,4-heptafluoro-3-methoxybutane
SMILESCOC(C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F7O/c1-13-3(5(10,11)12)2(6)4(7,8)9/h2-3H,1H3
InChIKeyXYGGEJNNMWWHGP-UHFFFAOYSA-N
MW214.08 g/mol
LogP2.46
Rot. Bonds2

About 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane

1,1,1,2,4,4,4-heptafluoro-3-methoxybutane (PubChem CID 57200862) has the molecular formula C5H5F7O and a molecular weight of 214.08 g/mol. Its IUPAC name is 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane.

Molecular Properties

Compound Name1,1,1,2,4,4,4-heptafluoro-3-methoxybutane
PubChem CID57200862
Molecular FormulaC5H5F7O
Molecular Weight214.08 g/mol
Exact Mass214.02
IUPAC Name1,1,1,2,4,4,4-heptafluoro-3-methoxybutane
SMILESCOC(C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F7O/c1-13-3(5(10,11)12)2(6)4(7,8)9/h2-3H,1H3
InChIKeyXYGGEJNNMWWHGP-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.08
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1,1,2,4,5,5,5-octafluoro-3-methoxypentane
CID 54351271
1,1,1-trifluoro-2-methoxy-3-methylbutane
CID 59790373
(2S)-1,1,1,2-tetrafluoro-2-methoxyethane
CID 10986261
(2R)-1,1,1,2-tetrafluoro-2-methoxyethane
CID 14272779
(2S,3R)-1,1,1-trifluoro-2-methoxypentan-3-amine
CID 170384161
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301
1,1,2,2,4,5,5-heptafluoro-3-methoxypentane
CID 54161073
2-ethenoxy-1,1,1,3-tetrafluorobutane
CID 54405193
difluoro(methoxy)methane;methoxymethane;trifluoro(methoxy)methane
CID 158880331
2,2,2-trifluoro-1-methoxyethanol
CID 9892
3-ethenoxy-1,1,1,2,4,4,5,5-octafluoropentane
CID 57312644
1,1,1,5,5,5-hexafluoro-4-methoxy-3-phenylpentan-2-ol
CID 174318334

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane?
The IUPAC name of 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane (CID 57200862) is 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane.
What is the SMILES notation for 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane?
The canonical SMILES for 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane is COC(C(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane?
The InChIKey is XYGGEJNNMWWHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7O/c1-13-3(5(10,11)12)2(6)4(7,8)9/h2-3H,1H3.
What are the key properties of 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane?
1,1,1,2,4,4,4-heptafluoro-3-methoxybutane has a molecular weight of 214.08 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,4,4-heptafluoro-3-methoxybutane is sourced from PubChem (CID 57200862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).