ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C19H15F5O3 — CID 11749488

IUPACethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(F)cc2c3c(ccc2c1F)C=CCC3)C(F)(F)F
InChIInChI=1S/C19H15F5O3/c1-2-27-17(25)18(26,19(22,23)24)15-14(20)9-13-11-6-4-3-5-10(11)7-8-12(13)16(15)21/h3,5,7-9,26H,2,4,6H2,1H3
InChIKeyLLBXMTSJWFBULW-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.39
Rot. Bonds3

About ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 11749488) has the molecular formula C19H15F5O3 and a molecular weight of 386.32 g/mol. Its IUPAC name is ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID11749488
Molecular FormulaC19H15F5O3
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Nameethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(F)cc2c3c(ccc2c1F)C=CCC3)C(F)(F)F
InChIInChI=1S/C19H15F5O3/c1-2-27-17(25)18(26,19(22,23)24)15-14(20)9-13-11-6-4-3-5-10(11)7-8-12(13)16(15)21/h3,5,7-9,26H,2,4,6H2,1H3
InChIKeyLLBXMTSJWFBULW-UHFFFAOYSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 11749488) is ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c(F)cc2c3c(ccc2c1F)C=CCC3)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is LLBXMTSJWFBULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5O3/c1-2-27-17(25)18(26,19(22,23)24)15-14(20)9-13-11-6-4-3-5-10(11)7-8-12(13)16(15)21/h3,5,7-9,26H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 386.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-difluoro-5,6-dihydrophenanthren-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 11749488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).