1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride

C7H4ClF3O — CID 87571777

IUPAC1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1(F)C=C(F)C=C(F)C1
InChIInChI=1S/C7H4ClF3O/c8-6(12)7(11)2-4(9)1-5(10)3-7/h1-2H,3H2
InChIKeyBEFXMTKEWBAOKI-UHFFFAOYSA-N
MW196.56 g/mol
LogP2.57
Rot. Bonds1

About 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride

1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 87571777) has the molecular formula C7H4ClF3O and a molecular weight of 196.56 g/mol. Its IUPAC name is 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID87571777
Molecular FormulaC7H4ClF3O
Molecular Weight196.56 g/mol
Exact Mass195.99
IUPAC Name1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1(F)C=C(F)C=C(F)C1
InChIInChI=1S/C7H4ClF3O/c8-6(12)7(11)2-4(9)1-5(10)3-7/h1-2H,3H2
InChIKeyBEFXMTKEWBAOKI-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.56
LogP ≤ 52.57
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

1,4,5,6-tetrafluorocyclohexa-3,5-diene-1,3-dicarbonyl chloride
CID 172791395
1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141483693
(5R)-3,5-difluoro-5-methylcyclohexa-1,3-dien-1-amine
CID 173491482
2-chloro-3,3-difluorocyclobutene-1-carbonyl chloride
CID 163866142
(1R)-2,2-difluorocyclopropane-1-carbonyl chloride
CID 124563920
1-chlorosulfonylcyclohexa-3,5-diene-1,3-dicarbonyl chloride
CID 18964368
(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 19864016
1,2,2,3,3,4,4,5,5-nonafluorocyclopentane-1-carbonyl chloride
CID 141293641
1,3,3-trifluorocyclohexa-1,4-diene
CID 23511548
5-chloro-1-fluorocyclohexa-3,5-diene-1,3-diol
CID 150841056
3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride
CID 134895483
2-amino-4,7-difluoro-1,3-dihydroindene-2-carboxylic acid
CID 141221671

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride (CID 87571777) is 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride is O=C(Cl)C1(F)C=C(F)C=C(F)C1.
What is the InChIKey of 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is BEFXMTKEWBAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3O/c8-6(12)7(11)2-4(9)1-5(10)3-7/h1-2H,3H2.
What are the key properties of 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride?
1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 196.56 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 87571777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).