methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate

C18H11F5O4 — CID 137406474

IUPACmethyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1C=CC2(F)F
InChIInChI=1S/C18H11F5O4/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/h2-9H,1H3
InChIKeyRHQONGNHYSXCSP-UHFFFAOYSA-N
MW386.27 g/mol
LogP5.28
Rot. Bonds4

About methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate

methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate (PubChem CID 137406474) has the molecular formula C18H11F5O4 and a molecular weight of 386.27 g/mol. Its IUPAC name is methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate
PubChem CID137406474
Molecular FormulaC18H11F5O4
Molecular Weight386.27 g/mol
Exact Mass386.06
IUPAC Namemethyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1C=CC2(F)F
InChIInChI=1S/C18H11F5O4/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/h2-9H,1H3
InChIKeyRHQONGNHYSXCSP-UHFFFAOYSA-N
XLogP5.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl 1-oxo-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
CID 137406823
ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
CID 142516862
methyl 2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134633977
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
CID 11142882
methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59820995
methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate
CID 153315910
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
N-(4-carbamoylphenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410942

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate?
The IUPAC name of methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate (CID 137406474) is methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate.
What is the SMILES notation for methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate?
The canonical SMILES for methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate is COC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc2c1C=CC2(F)F.
What is the InChIKey of methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate?
The InChIKey is RHQONGNHYSXCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5O4/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/h2-9H,1H3.
What are the key properties of methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate?
methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate has a molecular weight of 386.27 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate is sourced from PubChem (CID 137406474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).