4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate

C55H48F10N2O6S — CID 160555108

IUPAC4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate
SMILESCCOC(=O)C=C1CCc2c1ccc(F)c2F.Fc1ccc2c(c1F)CCC2Cc1c[nH]c(=S)[nH]1.O=C(O)/C=C/c1cccc(F)c1F.O=C1CCc2c1ccc(F)c2F.OCCC1CCc2c1ccc(F)c2F
InChIInChI=1S/C13H12F2N2S.C13H12F2O2.C11H12F2O.C9H6F2O2.C9H6F2O/c14-11-4-3-9-7(1-2-10(9)12(11)15)5-8-6-16-13(18)17-8;1-2-17-12(16)7-8-3-4-10-9(8)5-6-11(14)13(10)15;12-10-4-3-8-7(5-6-14)1-2-9(8)11(10)13;10-7-3-1-2-6(9(7)11)4-5-8(12)13;10-7-3-1-5-6(9(7)11)2-4-8(5)12/h3-4,6-7H,1-2,5H2,(H2,16,17,18);5-7H,2-4H2,1H3;3-4,7,14H,1-2,5-6H2;1-5H,(H,12,13);1,3H,2,4H2/b;;;5-4+;
InChIKeyQYORJFHYRUOVAY-LXDGTOLWSA-N
MW1055.04 g/mol
LogP13.01
Rot. Bonds8

About 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate

4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate (PubChem CID 160555108) has the molecular formula C55H48F10N2O6S and a molecular weight of 1055.04 g/mol. Its IUPAC name is 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate.

Molecular Properties

Compound Name4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate
PubChem CID160555108
Molecular FormulaC55H48F10N2O6S
Molecular Weight1055.04 g/mol
Exact Mass1054.31
IUPAC Name4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate
SMILESCCOC(=O)C=C1CCc2c1ccc(F)c2F.Fc1ccc2c(c1F)CCC2Cc1c[nH]c(=S)[nH]1.O=C(O)/C=C/c1cccc(F)c1F.O=C1CCc2c1ccc(F)c2F.OCCC1CCc2c1ccc(F)c2F
InChIInChI=1S/C13H12F2N2S.C13H12F2O2.C11H12F2O.C9H6F2O2.C9H6F2O/c14-11-4-3-9-7(1-2-10(9)12(11)15)5-8-6-16-13(18)17-8;1-2-17-12(16)7-8-3-4-10-9(8)5-6-11(14)13(10)15;12-10-4-3-8-7(5-6-14)1-2-9(8)11(10)13;10-7-3-1-2-6(9(7)11)4-5-8(12)13;10-7-3-1-5-6(9(7)11)2-4-8(5)12/h3-4,6-7H,1-2,5H2,(H2,16,17,18);5-7H,2-4H2,1H3;3-4,7,14H,1-2,5-6H2;1-5H,(H,12,13);1,3H,2,4H2/b;;;5-4+;
InChIKeyQYORJFHYRUOVAY-LXDGTOLWSA-N
XLogP13.01
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.04
LogP ≤ 513.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate?
The IUPAC name of 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate (CID 160555108) is 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate.
What is the SMILES notation for 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate?
The canonical SMILES for 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate is CCOC(=O)C=C1CCc2c1ccc(F)c2F.Fc1ccc2c(c1F)CCC2Cc1c[nH]c(=S)[nH]1.O=C(O)/C=C/c1cccc(F)c1F.O=C1CCc2c1ccc(F)c2F.OCCC1CCc2c1ccc(F)c2F.
What is the InChIKey of 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate?
The InChIKey is QYORJFHYRUOVAY-LXDGTOLWSA-N. The full InChI is InChI=1S/C13H12F2N2S.C13H12F2O2.C11H12F2O.C9H6F2O2.C9H6F2O/c14-11-4-3-9-7(1-2-10(9)12(11)15)5-8-6-16-13(18)17-8;1-2-17-12(16)7-8-3-4-10-9(8)5-6-11(14)13(10)15;12-10-4-3-8-7(5-6-14)1-2-9(8)11(10)13;10-7-3-1-2-6(9(7)11)4-5-8(12)13;10-7-3-1-5-6(9(7)11)2-4-8(5)12/h3-4,6-7H,1-2,5H2,(H2,16,17,18);5-7H,2-4H2,1H3;3-4,7,14H,1-2,5-6H2;1-5H,(H,12,13);1,3H,2,4H2/b;;;5-4+;.
What are the key properties of 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate?
4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate has a molecular weight of 1055.04 g/mol, XLogP of 13.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2,3-dihydroinden-1-one;2-(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)ethanol;4-[(4,5-difluoro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate is sourced from PubChem (CID 160555108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).