1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene

C13H13ClF6 — CID 103310672

IUPAC1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Cl)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H13ClF6/c1-7(2)8-3-5-9(6-4-8)10(14)11(12(15,16)17)13(18,19)20/h3-7,10-11H,1-2H3
InChIKeyBNZGFVVMZNPOGC-UHFFFAOYSA-N
MW318.69 g/mol
LogP5.83
Rot. Bonds3

About 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene

1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene (PubChem CID 103310672) has the molecular formula C13H13ClF6 and a molecular weight of 318.69 g/mol. Its IUPAC name is 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene
PubChem CID103310672
Molecular FormulaC13H13ClF6
Molecular Weight318.69 g/mol
Exact Mass318.06
IUPAC Name1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Cl)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H13ClF6/c1-7(2)8-3-5-9(6-4-8)10(14)11(12(15,16)17)13(18,19)20/h3-7,10-11H,1-2H3
InChIKeyBNZGFVVMZNPOGC-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.69
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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

3,3,3-trifluoro-1-(4-propan-2-ylphenyl)-2-(trifluoromethyl)propan-1-ol
CID 103310574
1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylbenzene
CID 63434521
6-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2,3,4-tetrahydronaphthalene
CID 103310628
[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene
CID 129384644
2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene
CID 103310796
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
CID 58288347
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
2-bromo-5-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]thiophene
CID 103310676
1,1-difluoro-1-(4-propan-2-ylphenyl)propan-2-amine
CID 116839228
1-(4-chlorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309498
chloromethane;cumene;ethane
CID 160847695
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene (CID 103310672) is 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene is CC(C)c1ccc(C(Cl)C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene?
The InChIKey is BNZGFVVMZNPOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF6/c1-7(2)8-3-5-9(6-4-8)10(14)11(12(15,16)17)13(18,19)20/h3-7,10-11H,1-2H3.
What are the key properties of 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene?
1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene has a molecular weight of 318.69 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 103310672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).