ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate

C8H7F9O2 — CID 170871929

IUPACethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2/c1-2-19-4(18)3-5(9,7(12,13)14)6(10,11)8(15,16)17/h2-3H2,1H3
InChIKeyRQIJTPSBJNFAAQ-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.41
Rot. Bonds4

About ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate

ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate (PubChem CID 170871929) has the molecular formula C8H7F9O2 and a molecular weight of 306.12 g/mol. Its IUPAC name is ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
PubChem CID170871929
Molecular FormulaC8H7F9O2
Molecular Weight306.12 g/mol
Exact Mass306.03
IUPAC Nameethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2/c1-2-19-4(18)3-5(9,7(12,13)14)6(10,11)8(15,16)17/h2-3H2,1H3
InChIKeyRQIJTPSBJNFAAQ-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl (3R)-3-amino-4,4,5,5,6,6,6-heptafluorohexanoate
CID 171210387
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
CID 13020518
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate
CID 155658146
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
CID 155658052
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate (CID 170871929) is ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate is CCOC(=O)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate?
The InChIKey is RQIJTPSBJNFAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F9O2/c1-2-19-4(18)3-5(9,7(12,13)14)6(10,11)8(15,16)17/h2-3H2,1H3.
What are the key properties of ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate?
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate has a molecular weight of 306.12 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 170871929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).