1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene

C9H7BrClF3 — CID 90402480

IUPAC1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene
SMILESCC(Br)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H7BrClF3/c1-5(10)6-3-2-4-7(8(6)11)9(12,13)14/h2-5H,1H3
InChIKeyJFEUIBIIKFWOJT-UHFFFAOYSA-N
MW287.51 g/mol
LogP4.81
Rot. Bonds1

About 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene

1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene (PubChem CID 90402480) has the molecular formula C9H7BrClF3 and a molecular weight of 287.51 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene
PubChem CID90402480
Molecular FormulaC9H7BrClF3
Molecular Weight287.51 g/mol
Exact Mass285.94
IUPAC Name1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene
SMILESCC(Br)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H7BrClF3/c1-5(10)6-3-2-4-7(8(6)11)9(12,13)14/h2-5H,1H3
InChIKeyJFEUIBIIKFWOJT-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene (CID 90402480) is 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene is CC(Br)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene?
The InChIKey is JFEUIBIIKFWOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3/c1-5(10)6-3-2-4-7(8(6)11)9(12,13)14/h2-5H,1H3.
What are the key properties of 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene?
1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene has a molecular weight of 287.51 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2-chloro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 90402480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).