6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H8Cl2F3NO3 — CID 58934941

IUPAC6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCNc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8Cl2F3NO3/c1-18-8-6(13)3-4-2-5(11(19)20)10(12(15,16)17)21-9(4)7(8)14/h2-3,10,18H,1H3,(H,19,20)
InChIKeyWZOJMFVAHKZZLW-UHFFFAOYSA-N
MW342.10 g/mol
LogP3.83
Rot. Bonds2

About 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934941) has the molecular formula C12H8Cl2F3NO3 and a molecular weight of 342.10 g/mol. Its IUPAC name is 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934941
Molecular FormulaC12H8Cl2F3NO3
Molecular Weight342.10 g/mol
Exact Mass340.98
IUPAC Name6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCNc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8Cl2F3NO3/c1-18-8-6(13)3-4-2-5(11(19)20)10(12(15,16)17)21-9(4)7(8)14/h2-3,10,18H,1H3,(H,19,20)
InChIKeyWZOJMFVAHKZZLW-UHFFFAOYSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934603
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54232845
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87939485
6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11314003
5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11417441
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934941) is 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CNc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WZOJMFVAHKZZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3NO3/c1-18-8-6(13)3-4-2-5(11(19)20)10(12(15,16)17)21-9(4)7(8)14/h2-3,10,18H,1H3,(H,19,20).
What are the key properties of 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 342.10 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).