4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate

C15H24BrF3O4 — CID 91695415

IUPAC4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C15H24BrF3O4/c1-3-5-6-11(4-2)10-22-13(20)7-8-14(21)23-12(9-16)15(17,18)19/h11-12H,3-10H2,1-2H3
InChIKeyNRGYBVLCZJZXOP-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.40
Rot. Bonds11

About 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate

4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate (PubChem CID 91695415) has the molecular formula C15H24BrF3O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate
PubChem CID91695415
Molecular FormulaC15H24BrF3O4
Molecular Weight405.25 g/mol
Exact Mass404.08
IUPAC Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C15H24BrF3O4/c1-3-5-6-11(4-2)10-22-13(20)7-8-14(21)23-12(9-16)15(17,18)19/h11-12H,3-10H2,1-2H3
InChIKeyNRGYBVLCZJZXOP-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate?
The IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate (CID 91695415) is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate.
What is the SMILES notation for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate?
The canonical SMILES for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OC(CBr)C(F)(F)F.
What is the InChIKey of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate?
The InChIKey is NRGYBVLCZJZXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrF3O4/c1-3-5-6-11(4-2)10-22-13(20)7-8-14(21)23-12(9-16)15(17,18)19/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate?
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate has a molecular weight of 405.25 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(2-ethylhexyl) butanedioate is sourced from PubChem (CID 91695415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).