ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate

C20H17F4NO2 — CID 118525839

IUPACethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(C)(C)C=C2c1ccncc1C(F)(F)F
InChIInChI=1S/C20H17F4NO2/c1-4-27-18(26)13-7-12-14(9-19(2,3)15(12)8-17(13)21)11-5-6-25-10-16(11)20(22,23)24/h5-10H,4H2,1-3H3
InChIKeyJFBFWVRWKFUODG-UHFFFAOYSA-N
MW379.35 g/mol
LogP5.14
Rot. Bonds3

About ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate

ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate (PubChem CID 118525839) has the molecular formula C20H17F4NO2 and a molecular weight of 379.35 g/mol. Its IUPAC name is ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate
PubChem CID118525839
Molecular FormulaC20H17F4NO2
Molecular Weight379.35 g/mol
Exact Mass379.12
IUPAC Nameethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(C)(C)C=C2c1ccncc1C(F)(F)F
InChIInChI=1S/C20H17F4NO2/c1-4-27-18(26)13-7-12-14(9-19(2,3)15(12)8-17(13)21)11-5-6-25-10-16(11)20(22,23)24/h5-10H,4H2,1-3H3
InChIKeyJFBFWVRWKFUODG-UHFFFAOYSA-N
XLogP5.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate
CID 118526325
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate
CID 176852001
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 3-(2-methyloxetan-2-yl)pyridine-4-carboxylate
CID 102503713

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate?
The IUPAC name of ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate (CID 118525839) is ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate is CCOC(=O)c1cc2c(cc1F)C(C)(C)C=C2c1ccncc1C(F)(F)F.
What is the InChIKey of ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate?
The InChIKey is JFBFWVRWKFUODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO2/c1-4-27-18(26)13-7-12-14(9-19(2,3)15(12)8-17(13)21)11-5-6-25-10-16(11)20(22,23)24/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate?
ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate has a molecular weight of 379.35 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1,1-dimethyl-3-[3-(trifluoromethyl)-4-pyridinyl]indene-5-carboxylate is sourced from PubChem (CID 118525839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).