2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene

C12H13BrF2 — CID 125475006

IUPAC2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene
SMILESFC1(F)[C@H](CBr)[C@@H]1CCc1ccccc1
InChIInChI=1S/C12H13BrF2/c13-8-11-10(12(11,14)15)7-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m0/s1
InChIKeyIFYWPIAGLUWYRG-WDEREUQCSA-N
MW275.14 g/mol
LogP3.90
Rot. Bonds4

About 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene

2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene (PubChem CID 125475006) has the molecular formula C12H13BrF2 and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene.

Molecular Properties

Compound Name2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene
PubChem CID125475006
Molecular FormulaC12H13BrF2
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene
SMILESFC1(F)[C@H](CBr)[C@@H]1CCc1ccccc1
InChIInChI=1S/C12H13BrF2/c13-8-11-10(12(11,14)15)7-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m0/s1
InChIKeyIFYWPIAGLUWYRG-WDEREUQCSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.90
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

benzene;2-phenylethylbenzene
CID 18982764
[(1R,2S,3S)-1-methyl-2-phenyl-3-(2-phenylethyl)cyclopropyl]methanol
CID 134950344
ethane;methane;2-phenylethylbenzene
CID 158652330
hafnium;2-phenylethylbenzene
CID 173109801
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
2,5-bis(2-phenylethyl)-2,5-dihydrofuran
CID 177484094
(4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane
CID 23237683
ethane;2-(2-phenylethyl)oxirane;propane
CID 90817072
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278
4-phenylbutylbenzene
CID 141301927
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene?
The IUPAC name of 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene (CID 125475006) is 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene.
What is the SMILES notation for 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene?
The canonical SMILES for 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene is FC1(F)[C@H](CBr)[C@@H]1CCc1ccccc1.
What is the InChIKey of 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene?
The InChIKey is IFYWPIAGLUWYRG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H13BrF2/c13-8-11-10(12(11,14)15)7-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene?
2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene has a molecular weight of 275.14 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene is sourced from PubChem (CID 125475006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).