4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene

C13H15ClF4 — CID 107290343

IUPAC4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene
SMILESCC(Cl)CC(C)(C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF4/c1-8(14)7-12(2,3)9-4-5-11(15)10(6-9)13(16,17)18/h4-6,8H,7H2,1-3H3
InChIKeyGAPRMBIBWFVOAE-UHFFFAOYSA-N
MW282.71 g/mol
LogP5.14
Rot. Bonds3

About 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene

4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 107290343) has the molecular formula C13H15ClF4 and a molecular weight of 282.71 g/mol. Its IUPAC name is 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID107290343
Molecular FormulaC13H15ClF4
Molecular Weight282.71 g/mol
Exact Mass282.08
IUPAC Name4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene
SMILESCC(Cl)CC(C)(C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF4/c1-8(14)7-12(2,3)9-4-5-11(15)10(6-9)13(16,17)18/h4-6,8H,7H2,1-3H3
InChIKeyGAPRMBIBWFVOAE-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.71
LogP ≤ 55.14
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

4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-N-propylpentan-2-amine
CID 107290258
1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene
CID 64715364
4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid
CID 145156762
5-(4-chloro-2-methylpentan-2-yl)-2-methylpyridine
CID 64717476
2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methoxypropan-2-ol
CID 107287106
1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethanol
CID 107287052
4-[chloro-(4-fluoro-3-methylphenyl)methyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 79721901
4-tert-butyl-2-(1,1-difluoroethyl)-1-fluorobenzene
CID 147910906
1-(cyclopropylamino)-2-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 107290618
1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
CID 107514442
2-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-2-methylpropan-1-ol
CID 117328986
1-(4-chloro-2-methylpentan-2-yl)-4-cyclopropyloxybenzene
CID 114520237

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene (CID 107290343) is 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene is CC(Cl)CC(C)(C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is GAPRMBIBWFVOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF4/c1-8(14)7-12(2,3)9-4-5-11(15)10(6-9)13(16,17)18/h4-6,8H,7H2,1-3H3.
What are the key properties of 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene?
4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 282.71 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 107290343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).