(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane

C10H16F6O2 — CID 98041582

IUPAC(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane
SMILESCCCCO[C@H](C)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C10H16F6O2/c1-3-4-5-17-7(2)18-6-9(12,13)8(11)10(14,15)16/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyMHWJJEAAUALWDP-YUMQZZPRSA-N
MW282.22 g/mol
LogP3.70
Rot. Bonds8

About (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane

(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane (PubChem CID 98041582) has the molecular formula C10H16F6O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane.

Molecular Properties

Compound Name(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane
PubChem CID98041582
Molecular FormulaC10H16F6O2
Molecular Weight282.22 g/mol
Exact Mass282.11
IUPAC Name(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane
SMILESCCCCO[C@H](C)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C10H16F6O2/c1-3-4-5-17-7(2)18-6-9(12,13)8(11)10(14,15)16/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyMHWJJEAAUALWDP-YUMQZZPRSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethoxy]butane
CID 95757070
(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
CID 99769513
6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
CID 98454618
butyl 2,2,3,4,4,4-hexafluorobutyl carbonate
CID 112758192
1-butoxyethoxymethanol
CID 19047949
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
1-[1-(1-methoxyethoxy)ethoxy]butane
CID 22025807
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
(1R)-1-butoxy-2,2,2-trifluoroethanol
CID 102316577
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
[(3R)-2,2,3,4,4,4-hexafluorobutyl] propyl carbonate
CID 99769633
1-(1-butoxyethoxy)-2-methylbutane
CID 90476041

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane?
The IUPAC name of (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane (CID 98041582) is (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane.
What is the SMILES notation for (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane?
The canonical SMILES for (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane is CCCCO[C@H](C)OCC(F)(F)[C@H](F)C(F)(F)F.
What is the InChIKey of (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane?
The InChIKey is MHWJJEAAUALWDP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16F6O2/c1-3-4-5-17-7(2)18-6-9(12,13)8(11)10(14,15)16/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane?
(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane has a molecular weight of 282.22 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane is sourced from PubChem (CID 98041582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).