2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene

C12H13BrClF3 — CID 115512250

IUPAC2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCC(Cl)C(C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrClF3/c1-3-11(14)7(2)9-5-4-8(6-10(9)13)12(15,16)17/h4-7,11H,3H2,1-2H3
InChIKeyXCPMCRMDVSZRHI-UHFFFAOYSA-N
MW329.59 g/mol
LogP5.59
Rot. Bonds3

About 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene

2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 115512250) has the molecular formula C12H13BrClF3 and a molecular weight of 329.59 g/mol. Its IUPAC name is 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID115512250
Molecular FormulaC12H13BrClF3
Molecular Weight329.59 g/mol
Exact Mass327.98
IUPAC Name2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCC(Cl)C(C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrClF3/c1-3-11(14)7(2)9-5-4-8(6-10(9)13)12(15,16)17/h4-7,11H,3H2,1-2H3
InChIKeyXCPMCRMDVSZRHI-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.59
LogP ≤ 55.59
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

(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene
CID 115512231
2-bromo-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 169138139
1-(1-chloropropyl)-2-methyl-4-(trifluoromethyl)benzene
CID 130480328
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol
CID 117459199

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene (CID 115512250) is 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene is CCC(Cl)C(C)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is XCPMCRMDVSZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF3/c1-3-11(14)7(2)9-5-4-8(6-10(9)13)12(15,16)17/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene?
2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 329.59 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 115512250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).