ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate

C12H18Cl3F3O2 — CID 151795135

IUPACethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
SMILESCCOC(=O)CCC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C12H18Cl3F3O2/c1-4-20-9(19)5-6-10(2,3)8(13)7-11(14,15)12(16,17)18/h8H,4-7H2,1-3H3
InChIKeyRXLDFZHFGHJPOT-UHFFFAOYSA-N
MW357.63 g/mol
LogP5.09
Rot. Bonds7

About ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate

ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate (PubChem CID 151795135) has the molecular formula C12H18Cl3F3O2 and a molecular weight of 357.63 g/mol. Its IUPAC name is ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate.

Molecular Properties

Compound Nameethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
PubChem CID151795135
Molecular FormulaC12H18Cl3F3O2
Molecular Weight357.63 g/mol
Exact Mass356.03
IUPAC Nameethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
SMILESCCOC(=O)CCC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C12H18Cl3F3O2/c1-4-20-9(19)5-6-10(2,3)8(13)7-11(14,15)12(16,17)18/h8H,4-7H2,1-3H3
InChIKeyRXLDFZHFGHJPOT-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
CID 13020518
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
CID 14984513
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
CID 23313861
ethyl 4,4-diethoxypentanoate
CID 523027
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 4-hydroperoxy-4-hydroxypentanoate
CID 12522765
(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
CID 58434631
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate?
The IUPAC name of ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate (CID 151795135) is ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate.
What is the SMILES notation for ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate?
The canonical SMILES for ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate is CCOC(=O)CCC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)F.
What is the InChIKey of ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate?
The InChIKey is RXLDFZHFGHJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl3F3O2/c1-4-20-9(19)5-6-10(2,3)8(13)7-11(14,15)12(16,17)18/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate?
ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate has a molecular weight of 357.63 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate is sourced from PubChem (CID 151795135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).