2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride

C7H3Cl2F3O — CID 173294034

IUPAC2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1C(Cl)=CC=C(F)C1(F)F
InChIInChI=1S/C7H3Cl2F3O/c8-3-1-2-4(10)7(11,12)5(3)6(9)13/h1-2,5H
InChIKeyAESDOLCQEUVAER-UHFFFAOYSA-N
MW231.00 g/mol
LogP2.99
Rot. Bonds1

About 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride

2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 173294034) has the molecular formula C7H3Cl2F3O and a molecular weight of 231.00 g/mol. Its IUPAC name is 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID173294034
Molecular FormulaC7H3Cl2F3O
Molecular Weight231.00 g/mol
Exact Mass229.95
IUPAC Name2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1C(Cl)=CC=C(F)C1(F)F
InChIInChI=1S/C7H3Cl2F3O/c8-3-1-2-4(10)7(11,12)5(3)6(9)13/h1-2,5H
InChIKeyAESDOLCQEUVAER-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.00
LogP ≤ 52.99
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

(1R)-2,2-difluorocyclopropane-1-carbonyl chloride
CID 124563920
3-chloro-3,4,6-trifluorocyclohexa-1,4-diene-1-carboxamide
CID 19418261
1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
CID 151337388
2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 150564885
2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67862925
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
1-(1,5-dichloro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 152697783
(1S,2R)-3-chloro-6-iodocyclohexa-3,5-diene-1,2-diol
CID 23251845
(E)-3-(2,4,5-trifluorophenyl)prop-2-enoyl chloride
CID 124928298
1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone
CID 103047976
2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone
CID 10878976
2-chloro-3,3-difluorocyclobutene-1-carbonyl chloride
CID 163866142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride (CID 173294034) is 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride is O=C(Cl)C1C(Cl)=CC=C(F)C1(F)F.
What is the InChIKey of 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is AESDOLCQEUVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2F3O/c8-3-1-2-4(10)7(11,12)5(3)6(9)13/h1-2,5H.
What are the key properties of 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 231.00 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 173294034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).