1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene

C8H5BrF4 — CID 94794891

IUPAC1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene
SMILESFc1ccc([C@@H](Br)C(F)(F)F)cc1
InChIInChI=1S/C8H5BrF4/c9-7(8(11,12)13)5-1-3-6(10)4-2-5/h1-4,7H/t7-/m1/s1
InChIKeyDQCQFCZGHRBWOB-SSDOTTSWSA-N
MW257.02 g/mol
LogP3.82
Rot. Bonds1

About 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene

1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene (PubChem CID 94794891) has the molecular formula C8H5BrF4 and a molecular weight of 257.02 g/mol. Its IUPAC name is 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene
PubChem CID94794891
Molecular FormulaC8H5BrF4
Molecular Weight257.02 g/mol
Exact Mass255.95
IUPAC Name1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene
SMILESFc1ccc([C@@H](Br)C(F)(F)F)cc1
InChIInChI=1S/C8H5BrF4/c9-7(8(11,12)13)5-1-3-6(10)4-2-5/h1-4,7H/t7-/m1/s1
InChIKeyDQCQFCZGHRBWOB-SSDOTTSWSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.02
LogP ≤ 53.82
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-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene?
The IUPAC name of 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene (CID 94794891) is 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene?
The canonical SMILES for 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene is Fc1ccc([C@@H](Br)C(F)(F)F)cc1.
What is the InChIKey of 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene?
The InChIKey is DQCQFCZGHRBWOB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H5BrF4/c9-7(8(11,12)13)5-1-3-6(10)4-2-5/h1-4,7H/t7-/m1/s1.
What are the key properties of 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene?
1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene has a molecular weight of 257.02 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene is sourced from PubChem (CID 94794891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).