1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene

C12H12ClF5 — CID 63434521

IUPAC1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Cl)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H12ClF5/c1-7(2)8-3-5-9(6-4-8)10(13)11(14,15)12(16,17)18/h3-7,10H,1-2H3
InChIKeyWGCWXQMDDHXOGP-UHFFFAOYSA-N
MW286.67 g/mol
LogP5.29
Rot. Bonds3

About 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene

1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene (PubChem CID 63434521) has the molecular formula C12H12ClF5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene
PubChem CID63434521
Molecular FormulaC12H12ClF5
Molecular Weight286.67 g/mol
Exact Mass286.05
IUPAC Name1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Cl)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H12ClF5/c1-7(2)8-3-5-9(6-4-8)10(13)11(14,15)12(16,17)18/h3-7,10H,1-2H3
InChIKeyWGCWXQMDDHXOGP-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.67
LogP ≤ 55.29
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 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene 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

4-Methylbenzyl chloride
CID 7722
Neophyl chloride
CID 68191
4,4'-Bis(chloromethyl)-1,1'-biphenyl
CID 74275
p-Vinylbenzyl chloride
CID 74126
4-Phenylbenzyl chloride
CID 15463
(1-Chloroethyl)benzene
CID 12648
Benzene, 2-(chloromethyl)-1,4-dimethyl-
CID 69987
2,4-Dimethylbenzyl chloride
CID 69989
1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene)
CID 76820
2,4,6-Trimethylbenzyl chloride
CID 74108
3-(Chloromethyl)-1,2,4,5-tetramethylbenzene
CID 81939
3-(Trifluoromethyl)benzyl chloride
CID 69716

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene (CID 63434521) is 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene is CC(C)c1ccc(C(Cl)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene?
The InChIKey is WGCWXQMDDHXOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF5/c1-7(2)8-3-5-9(6-4-8)10(13)11(14,15)12(16,17)18/h3-7,10H,1-2H3.
What are the key properties of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene?
1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene has a molecular weight of 286.67 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 63434521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).