(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C11H6Cl3F3O3 — CID 10269293

IUPAC(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(cc(Cl)c(Cl)c2Cl)O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H6Cl3F3O3/c12-5-2-6-3(7(13)8(5)14)1-4(10(18)19)9(20-6)11(15,16)17/h2,4,9H,1H2,(H,18,19)/t4-,9+/m1/s1
InChIKeyZBMFGJUPACNCSD-MOFOKWOHSA-N
MW349.52 g/mol
LogP4.21
Rot. Bonds1

About (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 10269293) has the molecular formula C11H6Cl3F3O3 and a molecular weight of 349.52 g/mol. Its IUPAC name is (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID10269293
Molecular FormulaC11H6Cl3F3O3
Molecular Weight349.52 g/mol
Exact Mass347.93
IUPAC Name(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(cc(Cl)c(Cl)c2Cl)O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H6Cl3F3O3/c12-5-2-6-3(7(13)8(5)14)1-4(10(18)19)9(20-6)11(15,16)17/h2,4,9H,1H2,(H,18,19)/t4-,9+/m1/s1
InChIKeyZBMFGJUPACNCSD-MOFOKWOHSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 10269293) is (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)[C@@H]1Cc2c(cc(Cl)c(Cl)c2Cl)O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is ZBMFGJUPACNCSD-MOFOKWOHSA-N. The full InChI is InChI=1S/C11H6Cl3F3O3/c12-5-2-6-3(7(13)8(5)14)1-4(10(18)19)9(20-6)11(15,16)17/h2,4,9H,1H2,(H,18,19)/t4-,9+/m1/s1.
What are the key properties of (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 349.52 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10269293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).