ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate

C22H25F4NO2 — CID 126708113

IUPACethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(N(C)C)C[C@@H]2C1C=CC=CC1(C)C(F)(F)F
InChIInChI=1S/C22H25F4NO2/c1-5-29-20(28)16-10-13-14(12-19(27(3)4)15(13)11-18(16)23)17-8-6-7-9-21(17,2)22(24,25)26/h6-11,14,17,19H,5,12H2,1-4H3/t14-,17?,19?,21?/m0/s1
InChIKeyRBRCTXXPLHXDAX-CUDISIRPSA-N
MW411.44 g/mol
LogP5.40
Rot. Bonds4

About ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate

ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 126708113) has the molecular formula C22H25F4NO2 and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID126708113
Molecular FormulaC22H25F4NO2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Nameethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(N(C)C)C[C@@H]2C1C=CC=CC1(C)C(F)(F)F
InChIInChI=1S/C22H25F4NO2/c1-5-29-20(28)16-10-13-14(12-19(27(3)4)15(13)11-18(16)23)17-8-6-7-9-21(17,2)22(24,25)26/h6-11,14,17,19H,5,12H2,1-4H3/t14-,17?,19?,21?/m0/s1
InChIKeyRBRCTXXPLHXDAX-CUDISIRPSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate (CID 126708113) is ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate is CCOC(=O)c1cc2c(cc1F)C(N(C)C)C[C@@H]2C1C=CC=CC1(C)C(F)(F)F.
What is the InChIKey of ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is RBRCTXXPLHXDAX-CUDISIRPSA-N. The full InChI is InChI=1S/C22H25F4NO2/c1-5-29-20(28)16-10-13-14(12-19(27(3)4)15(13)11-18(16)23)17-8-6-7-9-21(17,2)22(24,25)26/h6-11,14,17,19H,5,12H2,1-4H3/t14-,17?,19?,21?/m0/s1.
What are the key properties of ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate?
ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(dimethylamino)-6-fluoro-3-[6-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 126708113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).