1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate

C35H24F10O8 — CID 158026132

IUPAC1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1CCC2(F)F.O=C(O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1CCC2(F)F
InChIInChI=1S/C18H13F5O4.C17H11F5O4/c1-25-16(24)15-12-8-9-17(19,20)13(12)6-7-14(15)26-10-2-4-11(5-3-10)27-18(21,22)23;18-16(19)8-7-11-12(16)5-6-13(14(11)15(23)24)25-9-1-3-10(4-2-9)26-17(20,21)22/h2-7H,8-9H2,1H3;1-6H,7-8H2,(H,23,24)
InChIKeyFGPYTFLNYJPMJW-UHFFFAOYSA-N
MW762.55 g/mol
LogP10.32
Rot. Bonds8

About 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate

1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate (PubChem CID 158026132) has the molecular formula C35H24F10O8 and a molecular weight of 762.55 g/mol. Its IUPAC name is 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate.

Molecular Properties

Compound Name1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
PubChem CID158026132
Molecular FormulaC35H24F10O8
Molecular Weight762.55 g/mol
Exact Mass762.13
IUPAC Name1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1CCC2(F)F.O=C(O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1CCC2(F)F
InChIInChI=1S/C18H13F5O4.C17H11F5O4/c1-25-16(24)15-12-8-9-17(19,20)13(12)6-7-14(15)26-10-2-4-11(5-3-10)27-18(21,22)23;18-16(19)8-7-11-12(16)5-6-13(14(11)15(23)24)25-9-1-3-10(4-2-9)26-17(20,21)22/h2-7H,8-9H2,1H3;1-6H,7-8H2,(H,23,24)
InChIKeyFGPYTFLNYJPMJW-UHFFFAOYSA-N
XLogP10.32
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.55
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate with MolForge

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Related Compounds

methyl 1-oxo-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
CID 137406823
methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate
CID 137406474
ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
CID 142516862
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
CID 130239687
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride
CID 137406421
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59821012

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate?
The IUPAC name of 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate (CID 158026132) is 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate.
What is the SMILES notation for 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate?
The canonical SMILES for 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate is COC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1CCC2(F)F.O=C(O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1CCC2(F)F.
What is the InChIKey of 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate?
The InChIKey is FGPYTFLNYJPMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5O4.C17H11F5O4/c1-25-16(24)15-12-8-9-17(19,20)13(12)6-7-14(15)26-10-2-4-11(5-3-10)27-18(21,22)23;18-16(19)8-7-11-12(16)5-6-13(14(11)15(23)24)25-9-1-3-10(4-2-9)26-17(20,21)22/h2-7H,8-9H2,1H3;1-6H,7-8H2,(H,23,24).
What are the key properties of 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate?
1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate has a molecular weight of 762.55 g/mol, XLogP of 10.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylic acid;methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate is sourced from PubChem (CID 158026132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).