ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate

C14H19F3O3 — CID 15093680

IUPACethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC2=C(CCCC2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-3-20-11(18)12(2)8-9-6-4-5-7-10(9)13(12,19)14(15,16)17/h19H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyBQACHPRTCIDQNA-CHWSQXEVSA-N
MW292.30 g/mol
LogP3.12
Rot. Bonds2

About ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate

ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate (PubChem CID 15093680) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate
PubChem CID15093680
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Nameethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC2=C(CCCC2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-3-20-11(18)12(2)8-9-6-4-5-7-10(9)13(12,19)14(15,16)17/h19H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyBQACHPRTCIDQNA-CHWSQXEVSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate (CID 15093680) is ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate is CCOC(=O)[C@@]1(C)CC2=C(CCCC2)[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate?
The InChIKey is BQACHPRTCIDQNA-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-3-20-11(18)12(2)8-9-6-4-5-7-10(9)13(12,19)14(15,16)17/h19H,3-8H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate?
ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 15093680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).