(6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene

C12H9ClF8 — CID 15485608

IUPAC(6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)CCc1ccccc1
InChIInChI=1S/C12H9ClF8/c13-12(20,21)11(18,19)10(16,17)9(14,15)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyXPMGZBLNFBUSQF-UHFFFAOYSA-N
MW340.64 g/mol
LogP5.36
Rot. Bonds6

About (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene

(6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene (PubChem CID 15485608) has the molecular formula C12H9ClF8 and a molecular weight of 340.64 g/mol. Its IUPAC name is (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene.

Molecular Properties

Compound Name(6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene
PubChem CID15485608
Molecular FormulaC12H9ClF8
Molecular Weight340.64 g/mol
Exact Mass340.03
IUPAC Name(6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)CCc1ccccc1
InChIInChI=1S/C12H9ClF8/c13-12(20,21)11(18,19)10(16,17)9(14,15)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyXPMGZBLNFBUSQF-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-dichloro-5-phenylpentyl)benzene
CID 11033683
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecylbenzene
CID 162538587
1-(2-phenylethyl)-4-(3,3,3-trifluoropropyl)benzene
CID 12783381
sulfuryl dichloride;3,3,3-trifluoropropylbenzene
CID 174656156
1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]benzene
CID 162538578
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-methylbenzene
CID 10506558
bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphanyl-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane
CID 101192024
benzene;2-phenylethylbenzene
CID 18982764
(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene
CID 100922652
1-ethenyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene
CID 155899402
[3-phenyl-3-(trifluoromethyl)pent-4-enyl]benzene
CID 71419715
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane
CID 59817062

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene?
The IUPAC name of (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene (CID 15485608) is (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene.
What is the SMILES notation for (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene?
The canonical SMILES for (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene is FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)CCc1ccccc1.
What is the InChIKey of (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene?
The InChIKey is XPMGZBLNFBUSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF8/c13-12(20,21)11(18,19)10(16,17)9(14,15)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene?
(6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene has a molecular weight of 340.64 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene is sourced from PubChem (CID 15485608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).