2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid

C12H6F3IO5 — CID 23357096

IUPAC2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(I(=O)=O)c(OC(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H6F3IO5/c13-12(14,15)21-8-5-6-3-1-2-4-7(6)9(11(17)18)10(8)16(19)20/h1-5H,(H,17,18)
InChIKeyDAQVRKUUPKGFCH-UHFFFAOYSA-N
MW414.07 g/mol
LogP3.80
Rot. Bonds3

About 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid

2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid (PubChem CID 23357096) has the molecular formula C12H6F3IO5 and a molecular weight of 414.07 g/mol. Its IUPAC name is 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid
PubChem CID23357096
Molecular FormulaC12H6F3IO5
Molecular Weight414.07 g/mol
Exact Mass413.92
IUPAC Name2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(I(=O)=O)c(OC(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H6F3IO5/c13-12(14,15)21-8-5-6-3-1-2-4-7(6)9(11(17)18)10(8)16(19)20/h1-5H,(H,17,18)
InChIKeyDAQVRKUUPKGFCH-UHFFFAOYSA-N
XLogP3.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.07
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-1-iodylnaphthalene-2-carboxylic acid
CID 23357987
1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid
CID 23357103
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
[3-(trifluoromethoxy)naphthalen-2-yl]methanol
CID 118854447
[4-(trifluoromethoxy)naphthalen-2-yl]methanol
CID 118830299
anthracene-1,9-dicarboxylic acid
CID 13155838
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
1-hydroxynaphthalene-2,3-dicarboxylic acid
CID 22665121
1-chloro-3-hydroxynaphthalene-2-carboxylic acid
CID 57137470
2-iodo-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134666372
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
anthracene-9-carboxylic acid;trichloro(ethyl)silane
CID 87654089

Frequently Asked Questions

What is the IUPAC name of 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid?
The IUPAC name of 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid (CID 23357096) is 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid?
The canonical SMILES for 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid is O=C(O)c1c(I(=O)=O)c(OC(F)(F)F)cc2ccccc12.
What is the InChIKey of 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid?
The InChIKey is DAQVRKUUPKGFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3IO5/c13-12(14,15)21-8-5-6-3-1-2-4-7(6)9(11(17)18)10(8)16(19)20/h1-5H,(H,17,18).
What are the key properties of 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid?
2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid has a molecular weight of 414.07 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-3-(trifluoromethoxy)naphthalene-1-carboxylic acid is sourced from PubChem (CID 23357096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).