ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate

C13H7F9O2 — CID 125472140

IUPACethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate
SMILESCCOC(=O)Cc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C13H7F9O2/c1-2-24-5(23)3-4-8(14)6-7(10(16)9(4)15)12(19,20)13(21,22)11(6,17)18/h2-3H2,1H3
InChIKeyMWFUEQZKVRDCDA-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.04
Rot. Bonds3

About ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate

ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate (PubChem CID 125472140) has the molecular formula C13H7F9O2 and a molecular weight of 366.18 g/mol. Its IUPAC name is ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate
PubChem CID125472140
Molecular FormulaC13H7F9O2
Molecular Weight366.18 g/mol
Exact Mass366.03
IUPAC Nameethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate
SMILESCCOC(=O)Cc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C13H7F9O2/c1-2-24-5(23)3-4-8(14)6-7(10(16)9(4)15)12(19,20)13(21,22)11(6,17)18/h2-3H2,1H3
InChIKeyMWFUEQZKVRDCDA-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Nonafluoroindan-5-yl)acetic acid
CID 125483924
Ethyl 2-cyano-2-(nonafluoroindan-4-yl)acetate
CID 129743705
Ethyl 2-cyano-2-(nonafluoroindan-5-yl)acetate
CID 129744254
Ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate
CID 12540844
Ethyl (3,4-Dimethylphenyl)difluoroacetate
CID 39058324
Ethyl 2-(2,4-bis(trifluoromethyl)phenyl)acetate
CID 53419352
Ethyl 2,2-difluoro-2-(4-methyl-2-(trifluoromethyl)phenyl)acetate
CID 118647045
CID 121407418
CID 121407418
Ethyl 2-cyano-2-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]acetate
CID 121407419
Propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate
CID 121459968
2-(8-Fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetic acid
CID 132019929
Tert-butyl 2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetate
CID 132049499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate?
The IUPAC name of ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate (CID 125472140) is ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate.
What is the SMILES notation for ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate?
The canonical SMILES for ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate is CCOC(=O)Cc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate?
The InChIKey is MWFUEQZKVRDCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F9O2/c1-2-24-5(23)3-4-8(14)6-7(10(16)9(4)15)12(19,20)13(21,22)11(6,17)18/h2-3H2,1H3.
What are the key properties of ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate?
ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate has a molecular weight of 366.18 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetate is sourced from PubChem (CID 125472140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).