6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C13H9ClF3O3- — CID 154467529

IUPAC6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C13H10ClF3O3/c1-5-3-9-7(6(2)10(5)14)4-8(12(18)19)11(20-9)13(15,16)17/h3-4,11H,1-2H3,(H,18,19)/p-1
InChIKeyUNEVTVWOSGJGLU-UHFFFAOYSA-M
MW305.66 g/mol
LogP2.41
Rot. Bonds1

About 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 154467529) has the molecular formula C13H9ClF3O3- and a molecular weight of 305.66 g/mol. Its IUPAC name is 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID154467529
Molecular FormulaC13H9ClF3O3-
Molecular Weight305.66 g/mol
Exact Mass305.02
IUPAC Name6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C13H10ClF3O3/c1-5-3-9-7(6(2)10(5)14)4-8(12(18)19)11(20-9)13(15,16)17/h3-4,11H,1-2H3,(H,18,19)/p-1
InChIKeyUNEVTVWOSGJGLU-UHFFFAOYSA-M
XLogP2.41
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699720
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699676
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699674
(Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239246
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182424
1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182270
(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 130211302
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 20601613

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 154467529) is 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is UNEVTVWOSGJGLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10ClF3O3/c1-5-3-9-7(6(2)10(5)14)4-8(12(18)19)11(20-9)13(15,16)17/h3-4,11H,1-2H3,(H,18,19)/p-1.
What are the key properties of 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 305.66 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 154467529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).