2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene

C7H2BrClF4 — CID 45358381

IUPAC2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene
SMILESFc1cc(Cl)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C7H2BrClF4/c8-6-4(7(11,12)13)1-3(10)2-5(6)9/h1-2H
InChIKeyKBNXXGGLHJNRDH-UHFFFAOYSA-N
MW277.44 g/mol
LogP4.26
Rot. Bonds

About 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene

2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene (PubChem CID 45358381) has the molecular formula C7H2BrClF4 and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene
PubChem CID45358381
Molecular FormulaC7H2BrClF4
Molecular Weight277.44 g/mol
Exact Mass275.90
IUPAC Name2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene
SMILESFc1cc(Cl)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C7H2BrClF4/c8-6-4(7(11,12)13)1-3(10)2-5(6)9/h1-2H
InChIKeyKBNXXGGLHJNRDH-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene (CID 45358381) is 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene is Fc1cc(Cl)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene?
The InChIKey is KBNXXGGLHJNRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClF4/c8-6-4(7(11,12)13)1-3(10)2-5(6)9/h1-2H.
What are the key properties of 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene?
2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene has a molecular weight of 277.44 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 45358381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).