6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C11H7ClF3IO3 — CID 22638899

IUPAC6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(I)cc2OC1C(F)(F)F
InChIInChI=1S/C11H7ClF3IO3/c12-6-2-4-1-5(10(17)18)9(11(13,14)15)19-8(4)3-7(6)16/h2-3,5,9H,1H2,(H,17,18)
InChIKeySEIDSAKRSUJSAN-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.51
Rot. Bonds1

About 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638899) has the molecular formula C11H7ClF3IO3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638899
Molecular FormulaC11H7ClF3IO3
Molecular Weight406.53 g/mol
Exact Mass405.91
IUPAC Name6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(I)cc2OC1C(F)(F)F
InChIInChI=1S/C11H7ClF3IO3/c12-6-2-4-1-5(10(17)18)9(11(13,14)15)19-8(4)3-7(6)16/h2-3,5,9H,1H2,(H,17,18)
InChIKeySEIDSAKRSUJSAN-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
(6-Chloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850064
(6-Chloro-4-hydroxy-2,7-dimethyl-chroman-4-yl)-acetic acid
CID 13850113
(6-Chloro-7-fluoro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 14773403
(6-Chloro-4-hydroxy-2,8-dimethyl-chroman-4-yl)-acetic acid
CID 13850105
6-Chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 16226776
7-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 72698890
methyl 6-chloro-4-hydroxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate
CID 176424282
2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 132343723
6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid
CID 146170145
6-chloro-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9814653
8-chloro-6-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9814654

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638899) is 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(I)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is SEIDSAKRSUJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3IO3/c12-6-2-4-1-5(10(17)18)9(11(13,14)15)19-8(4)3-7(6)16/h2-3,5,9H,1H2,(H,17,18).
What are the key properties of 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).