1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene

C22H29BrF2 — CID 54352238

IUPAC1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene
SMILESFC(F)CC=CC1CCC(C2CCC(c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C22H29BrF2/c23-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-22(24)25/h1-2,12-19,22H,3-11H2
InChIKeyUGOSPPBCXHAABX-UHFFFAOYSA-N
MW411.37 g/mol
LogP7.74
Rot. Bonds5

About 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene

1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 54352238) has the molecular formula C22H29BrF2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene
PubChem CID54352238
Molecular FormulaC22H29BrF2
Molecular Weight411.37 g/mol
Exact Mass410.14
IUPAC Name1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene
SMILESFC(F)CC=CC1CCC(C2CCC(c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C22H29BrF2/c23-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-22(24)25/h1-2,12-19,22H,3-11H2
InChIKeyUGOSPPBCXHAABX-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288
4-[4-[4-(4-bromophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
CID 67844151
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]-1,2-difluorobenzene
CID 19695568
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54047120
1-bromo-4-(4-cyclohexylcyclohexyl)benzene
CID 57247187
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 59638896
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 54386201
(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 19097940
3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 56635800
1-ethyl-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzene
CID 19798836
4-(4-bromophenyl)cyclohexane-1-carbaldehyde
CID 19097901

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene (CID 54352238) is 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene is FC(F)CC=CC1CCC(C2CCC(c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is UGOSPPBCXHAABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrF2/c23-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-22(24)25/h1-2,12-19,22H,3-11H2.
What are the key properties of 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene?
1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 411.37 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 54352238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).