1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

C8H6F3IO3 — CID 162199157

IUPAC1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(I)C=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-5-2-1-3-7(12,4-5)6(13)14/h1-2,4H,3H2,(H,13,14)
InChIKeyZRIRCLBOGQZGGC-UHFFFAOYSA-N
MW334.03 g/mol
LogP2.62
Rot. Bonds2

About 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 162199157) has the molecular formula C8H6F3IO3 and a molecular weight of 334.03 g/mol. Its IUPAC name is 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID162199157
Molecular FormulaC8H6F3IO3
Molecular Weight334.03 g/mol
Exact Mass333.93
IUPAC Name1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(I)C=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-5-2-1-3-7(12,4-5)6(13)14/h1-2,4H,3H2,(H,13,14)
InChIKeyZRIRCLBOGQZGGC-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.03
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 84820199
(1R,6R)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289270
(1S,6R)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289271
(1R,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289272
(1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289273
1-Methyl-4-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 149824803
6-Iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 151946042

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 162199157) is 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(I)C=C(OC(F)(F)F)C=CC1.
What is the InChIKey of 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZRIRCLBOGQZGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO3/c9-8(10,11)15-5-2-1-3-7(12,4-5)6(13)14/h1-2,4H,3H2,(H,13,14).
What are the key properties of 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 334.03 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 162199157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).