(2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene

C12H14BrF — CID 134986145

IUPAC(2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene
SMILESCC1(C)C(F)(Br)C1(C)c1ccccc1
InChIInChI=1S/C12H14BrF/c1-10(2)11(3,12(10,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyJTPBQMRANRAPHQ-UHFFFAOYSA-N
MW257.15 g/mol
LogP4.04
Rot. Bonds1

About (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene

(2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene (PubChem CID 134986145) has the molecular formula C12H14BrF and a molecular weight of 257.15 g/mol. Its IUPAC name is (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene.

Molecular Properties

Compound Name(2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene
PubChem CID134986145
Molecular FormulaC12H14BrF
Molecular Weight257.15 g/mol
Exact Mass256.03
IUPAC Name(2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene
SMILESCC1(C)C(F)(Br)C1(C)c1ccccc1
InChIInChI=1S/C12H14BrF/c1-10(2)11(3,12(10,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyJTPBQMRANRAPHQ-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 54.04
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 (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene?
The IUPAC name of (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene (CID 134986145) is (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene.
What is the SMILES notation for (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene?
The canonical SMILES for (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene is CC1(C)C(F)(Br)C1(C)c1ccccc1.
What is the InChIKey of (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene?
The InChIKey is JTPBQMRANRAPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF/c1-10(2)11(3,12(10,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene?
(2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene has a molecular weight of 257.15 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene is sourced from PubChem (CID 134986145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).