2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene

C12H12Br2F2 — CID 141299255

IUPAC2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene
SMILESFc1ccc(C2CCC(Br)CC2)c(Br)c1F
InChIInChI=1S/C12H12Br2F2/c13-8-3-1-7(2-4-8)9-5-6-10(15)12(16)11(9)14/h5-8H,1-4H2
InChIKeyGWYOANIDZMBCHD-UHFFFAOYSA-N
MW354.03 g/mol
LogP5.15
Rot. Bonds1

About 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene

2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene (PubChem CID 141299255) has the molecular formula C12H12Br2F2 and a molecular weight of 354.03 g/mol. Its IUPAC name is 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene
PubChem CID141299255
Molecular FormulaC12H12Br2F2
Molecular Weight354.03 g/mol
Exact Mass351.93
IUPAC Name2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene
SMILESFc1ccc(C2CCC(Br)CC2)c(Br)c1F
InChIInChI=1S/C12H12Br2F2/c13-8-3-1-7(2-4-8)9-5-6-10(15)12(16)11(9)14/h5-8H,1-4H2
InChIKeyGWYOANIDZMBCHD-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.03
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene?
The IUPAC name of 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene (CID 141299255) is 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene.
What is the SMILES notation for 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene?
The canonical SMILES for 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene is Fc1ccc(C2CCC(Br)CC2)c(Br)c1F.
What is the InChIKey of 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene?
The InChIKey is GWYOANIDZMBCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F2/c13-8-3-1-7(2-4-8)9-5-6-10(15)12(16)11(9)14/h5-8H,1-4H2.
What are the key properties of 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene?
2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene has a molecular weight of 354.03 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-bromocyclohexyl)-3,4-difluorobenzene is sourced from PubChem (CID 141299255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).