ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate

C21H21F4NO2 — CID 118532476

IUPACethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)[C@H](N(C)C)C[C@@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-4-28-20(27)16-9-13-14(11-19(26(2)3)15(13)10-18(16)22)12-7-5-6-8-17(12)21(23,24)25/h5-10,14,19H,4,11H2,1-3H3/t14-,19-/m1/s1
InChIKeySRQZNECNVQUJJI-AUUYWEPGSA-N
MW395.40 g/mol
LogP5.16
Rot. Bonds4

About ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate

ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 118532476) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID118532476
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Nameethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)[C@H](N(C)C)C[C@@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-4-28-20(27)16-9-13-14(11-19(26(2)3)15(13)10-18(16)22)12-7-5-6-8-17(12)21(23,24)25/h5-10,14,19H,4,11H2,1-3H3/t14-,19-/m1/s1
InChIKeySRQZNECNVQUJJI-AUUYWEPGSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate (CID 118532476) is ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate is CCOC(=O)c1cc2c(cc1F)[C@H](N(C)C)C[C@@H]2c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is SRQZNECNVQUJJI-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H21F4NO2/c1-4-28-20(27)16-9-13-14(11-19(26(2)3)15(13)10-18(16)22)12-7-5-6-8-17(12)21(23,24)25/h5-10,14,19H,4,11H2,1-3H3/t14-,19-/m1/s1.
What are the key properties of ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate?
ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S)-1-(dimethylamino)-6-fluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 118532476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).