(1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

C8H6F3IO3 — CID 97289273

IUPAC(1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C=C(OC(F)(F)F)C=C[C@@H]1I
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,5-6H,(H,13,14)/t5-,6+/m1/s1
InChIKeyJKBGIHVWNUPMNQ-RITPCOANSA-N
MW334.03 g/mol
LogP2.48
Rot. Bonds2

About (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

(1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 97289273) has the molecular formula C8H6F3IO3 and a molecular weight of 334.03 g/mol. Its IUPAC name is (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID97289273
Molecular FormulaC8H6F3IO3
Molecular Weight334.03 g/mol
Exact Mass333.93
IUPAC Name(1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C=C(OC(F)(F)F)C=C[C@@H]1I
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,5-6H,(H,13,14)/t5-,6+/m1/s1
InChIKeyJKBGIHVWNUPMNQ-RITPCOANSA-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

4-(Difluoromethoxy)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 154191174
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
1-Fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 151506957
6-Iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 151946042
1-Iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 162199157

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 97289273) is (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)[C@@H]1C=C(OC(F)(F)F)C=C[C@@H]1I.
What is the InChIKey of (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JKBGIHVWNUPMNQ-RITPCOANSA-N. The full InChI is InChI=1S/C8H6F3IO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,5-6H,(H,13,14)/t5-,6+/m1/s1.
What are the key properties of (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
(1S,6S)-6-iodo-3-(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 (1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 97289273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).