6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

C8H6F3IO3 — CID 151946042

IUPAC6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(I)OC(F)(F)F
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-7(12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyTVQVOULEIVNRGH-UHFFFAOYSA-N
MW334.03 g/mol
LogP2.48
Rot. Bonds2

About 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151946042) has the molecular formula C8H6F3IO3 and a molecular weight of 334.03 g/mol. Its IUPAC name is 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151946042
Molecular FormulaC8H6F3IO3
Molecular Weight334.03 g/mol
Exact Mass333.93
IUPAC Name6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(I)OC(F)(F)F
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-7(12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyTVQVOULEIVNRGH-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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-Fluoro-6-methoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 17977267
6-Bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 66925551
6-Fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 90424136
6-Fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 118307090
2,6-Difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
CID 121304289
3,4,6-Trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 139759312
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-Iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 162199157

Frequently Asked Questions

What is the IUPAC name of 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 151946042) is 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(I)OC(F)(F)F.
What is the InChIKey of 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is TVQVOULEIVNRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO3/c9-8(10,11)15-7(12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14).
What are the key properties of 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 334.03 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151946042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).