2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene

C12H13BrF2 — CID 130553537

IUPAC2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene
SMILESCCC1(C(Br)c2cc(F)ccc2F)CC1
InChIInChI=1S/C12H13BrF2/c1-2-12(5-6-12)11(13)9-7-8(14)3-4-10(9)15/h3-4,7,11H,2,5-6H2,1H3
InChIKeyAPXNTTXVMMACJS-UHFFFAOYSA-N
MW275.14 g/mol
LogP4.59
Rot. Bonds3

About 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene

2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene (PubChem CID 130553537) has the molecular formula C12H13BrF2 and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene
PubChem CID130553537
Molecular FormulaC12H13BrF2
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene
SMILESCCC1(C(Br)c2cc(F)ccc2F)CC1
InChIInChI=1S/C12H13BrF2/c1-2-12(5-6-12)11(13)9-7-8(14)3-4-10(9)15/h3-4,7,11H,2,5-6H2,1H3
InChIKeyAPXNTTXVMMACJS-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 54.59
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-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene?
The IUPAC name of 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene (CID 130553537) is 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene is CCC1(C(Br)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene?
The InChIKey is APXNTTXVMMACJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2/c1-2-12(5-6-12)11(13)9-7-8(14)3-4-10(9)15/h3-4,7,11H,2,5-6H2,1H3.
What are the key properties of 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene?
2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene has a molecular weight of 275.14 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene is sourced from PubChem (CID 130553537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).