4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene

C21H26Br2F2 — CID 121400832

IUPAC4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESFc1ccc(C2CCC(C3CCC(C4CC4(Br)Br)CC3)CC2)cc1F
InChIInChI=1S/C21H26Br2F2/c22-21(23)12-18(21)16-7-5-14(6-8-16)13-1-3-15(4-2-13)17-9-10-19(24)20(25)11-17/h9-11,13-16,18H,1-8,12H2
InChIKeyMSVCHAJKFKGGNH-UHFFFAOYSA-N
MW476.24 g/mol
LogP7.55
Rot. Bonds3

About 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene

4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene (PubChem CID 121400832) has the molecular formula C21H26Br2F2 and a molecular weight of 476.24 g/mol. Its IUPAC name is 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
PubChem CID121400832
Molecular FormulaC21H26Br2F2
Molecular Weight476.24 g/mol
Exact Mass474.04
IUPAC Name4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESFc1ccc(C2CCC(C3CCC(C4CC4(Br)Br)CC3)CC2)cc1F
InChIInChI=1S/C21H26Br2F2/c22-21(23)12-18(21)16-7-5-14(6-8-16)13-1-3-15(4-2-13)17-9-10-19(24)20(25)11-17/h9-11,13-16,18H,1-8,12H2
InChIKeyMSVCHAJKFKGGNH-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.24
LogP ≤ 57.55
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

4-[4-(4-tert-butylcyclohexyl)cyclohexyl]-1,2-difluorobenzene
CID 154010858
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
1,2-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]benzene
CID 19892612
4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
CID 130256431
4-(4-tert-butylcyclohexyl)-1,2-difluorobenzene
CID 144902495
4-(3-bromocyclopentyl)-1,2-difluorobenzene
CID 64508939
CID 21470297
CID 21470297
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-trimethylsilane
CID 20683498
1,2-difluoro-4-(4-methoxycyclohexyl)benzene
CID 144809444

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene (CID 121400832) is 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene is Fc1ccc(C2CCC(C3CCC(C4CC4(Br)Br)CC3)CC2)cc1F.
What is the InChIKey of 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The InChIKey is MSVCHAJKFKGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2F2/c22-21(23)12-18(21)16-7-5-14(6-8-16)13-1-3-15(4-2-13)17-9-10-19(24)20(25)11-17/h9-11,13-16,18H,1-8,12H2.
What are the key properties of 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene has a molecular weight of 476.24 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,2-dibromocyclopropyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene is sourced from PubChem (CID 121400832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).