6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride

C8H5ClF4O — CID 87240103

IUPAC6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H5ClF4O/c9-6(14)5-3-1-2-4-7(5,10)8(11,12)13/h1-5H
InChIKeyISGFANOGTMGOOY-UHFFFAOYSA-N
MW228.57 g/mol
LogP2.76
Rot. Bonds1

About 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride

6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 87240103) has the molecular formula C8H5ClF4O and a molecular weight of 228.57 g/mol. Its IUPAC name is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID87240103
Molecular FormulaC8H5ClF4O
Molecular Weight228.57 g/mol
Exact Mass228.00
IUPAC Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H5ClF4O/c9-6(14)5-3-1-2-4-7(5,10)8(11,12)13/h1-5H
InChIKeyISGFANOGTMGOOY-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
CID 19367926
(1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 151780857
[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid
CID 142633501
2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
CID 97303738
6,6-difluorocyclohexa-2,4-diene-1-carboxamide
CID 150573434
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
CID 150388160
6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 118307090
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 129188615
6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70068567
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride (CID 87240103) is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride is O=C(Cl)C1C=CC=CC1(F)C(F)(F)F.
What is the InChIKey of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is ISGFANOGTMGOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O/c9-6(14)5-3-1-2-4-7(5,10)8(11,12)13/h1-5H.
What are the key properties of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 228.57 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 87240103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).