6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C12H9ClF3NO4 — CID 87988242

IUPAC6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)cc(/C=N\O)c2OC1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17-20/h1-2,4,8,10,20H,3H2,(H,18,19)/b17-4-
InChIKeyFIIBHSNOXGSBIY-INGKJJEOSA-N
MW323.65 g/mol
LogP2.71
Rot. Bonds2

About 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 87988242) has the molecular formula C12H9ClF3NO4 and a molecular weight of 323.65 g/mol. Its IUPAC name is 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID87988242
Molecular FormulaC12H9ClF3NO4
Molecular Weight323.65 g/mol
Exact Mass323.02
IUPAC Name6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)cc(/C=N\O)c2OC1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17-20/h1-2,4,8,10,20H,3H2,(H,18,19)/b17-4-
InChIKeyFIIBHSNOXGSBIY-INGKJJEOSA-N
XLogP2.71
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9857318
6-chloro-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9857448
6-chloro-8-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9879675
6-chloro-8-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9901730
(2S,3R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9965530
6-chloro-8-[(E)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883585
6-chloro-8-phenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638859
6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638868
6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638880
6-chloro-7-iodo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638899
6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638917
6-Chloro-2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 22638932

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 87988242) is 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)cc(/C=N\O)c2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is FIIBHSNOXGSBIY-INGKJJEOSA-N. The full InChI is InChI=1S/C12H9ClF3NO4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17-20/h1-2,4,8,10,20H,3H2,(H,18,19)/b17-4-.
What are the key properties of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 323.65 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 87988242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).