2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene

C12H13BrF2 — CID 64508326

IUPAC2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene
SMILESFc1cccc(F)c1CCC(Br)C1CC1
InChIInChI=1S/C12H13BrF2/c13-10(8-4-5-8)7-6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2
InChIKeyBZZHQNKZGRTWAB-UHFFFAOYSA-N
MW275.14 g/mol
LogP4.07
Rot. Bonds4

About 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene

2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene (PubChem CID 64508326) has the molecular formula C12H13BrF2 and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene
PubChem CID64508326
Molecular FormulaC12H13BrF2
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene
SMILESFc1cccc(F)c1CCC(Br)C1CC1
InChIInChI=1S/C12H13BrF2/c13-10(8-4-5-8)7-6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2
InChIKeyBZZHQNKZGRTWAB-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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

Phenethyl bromide
CID 7666
(1,2-Dibromoethyl)benzene
CID 7145
(1-Bromoethyl)benzene
CID 11454
(3-Bromopropyl)benzene
CID 12503
3-Fluorobenzyl bromide
CID 68007
(2-Bromopropyl)benzene
CID 102754
2-(Bromomethyl)-1,3-difluorobenzene
CID 581435
(2,2-Dibromocyclopropyl)benzene
CID 220379
1-Bromo-4-phenylbutane
CID 259668
(5-Bromopentyl)benzene
CID 285561
Benzylcyclopropane
CID 74274
1-Bromo-2-phenylpropane
CID 97813

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene?
The IUPAC name of 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene (CID 64508326) is 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene?
The canonical SMILES for 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene is Fc1cccc(F)c1CCC(Br)C1CC1.
What is the InChIKey of 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene?
The InChIKey is BZZHQNKZGRTWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2/c13-10(8-4-5-8)7-6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2.
What are the key properties of 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene?
2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene has a molecular weight of 275.14 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-3-cyclopropylpropyl)-1,3-difluorobenzene is sourced from PubChem (CID 64508326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).