3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene

C12H8Cl3F — CID 170987585

IUPAC3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene
SMILESFC1C=C(Cl)C=C(c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C12H8Cl3F/c13-9-6-10(8-4-2-1-3-5-8)12(14,15)11(16)7-9/h1-7,11H
InChIKeyRFTLHTCHNMJAJI-UHFFFAOYSA-N
MW277.55 g/mol
LogP4.72
Rot. Bonds1

About 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene

3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene (PubChem CID 170987585) has the molecular formula C12H8Cl3F and a molecular weight of 277.55 g/mol. Its IUPAC name is 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene
PubChem CID170987585
Molecular FormulaC12H8Cl3F
Molecular Weight277.55 g/mol
Exact Mass275.97
IUPAC Name3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene
SMILESFC1C=C(Cl)C=C(c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C12H8Cl3F/c13-9-6-10(8-4-2-1-3-5-8)12(14,15)11(16)7-9/h1-7,11H
InChIKeyRFTLHTCHNMJAJI-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene
CID 57350426
6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene
CID 73011360
1,2,6-trichloro-4-phenylcyclohexa-2,4-dien-1-ol
CID 57350002
beryllium;1,1'-biphenyl;hydride
CID 173156439
benzene;tris(1,1'-biphenyl)
CID 162155747
4,4,6,6-tetrachloro-1-phenylcyclohexene
CID 53412432
3,5-difluoro-1-phenylcyclohexa-1,3-diene
CID 66693994
5-chloro-1-fluoro-2-(3-phenylphenyl)cyclohexa-2,4-dien-1-ol
CID 175054434
CID 53446764
CID 53446764
bis(1,1'-biphenyl);sulfane
CID 22247507
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1,1'-biphenyl;hydroiodide
CID 66586334

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene?
The IUPAC name of 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene (CID 170987585) is 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene?
The canonical SMILES for 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene is FC1C=C(Cl)C=C(c2ccccc2)C1(Cl)Cl.
What is the InChIKey of 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene?
The InChIKey is RFTLHTCHNMJAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3F/c13-9-6-10(8-4-2-1-3-5-8)12(14,15)11(16)7-9/h1-7,11H.
What are the key properties of 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene?
3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene has a molecular weight of 277.55 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 170987585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).