1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene

C21H28ClFO — CID 54534902

IUPAC1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene
SMILESFc1ccc(C2CCC(C3CCC(OCC=CCl)CC3)CC2)cc1
InChIInChI=1S/C21H28ClFO/c22-14-1-15-24-21-12-8-19(9-13-21)17-4-2-16(3-5-17)18-6-10-20(23)11-7-18/h1,6-7,10-11,14,16-17,19,21H,2-5,8-9,12-13,15H2
InChIKeyYZCCEVFRAHYPAH-UHFFFAOYSA-N
MW350.91 g/mol
LogP6.43
Rot. Bonds5

About 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene

1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene (PubChem CID 54534902) has the molecular formula C21H28ClFO and a molecular weight of 350.91 g/mol. Its IUPAC name is 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene
PubChem CID54534902
Molecular FormulaC21H28ClFO
Molecular Weight350.91 g/mol
Exact Mass350.18
IUPAC Name1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene
SMILESFc1ccc(C2CCC(C3CCC(OCC=CCl)CC3)CC2)cc1
InChIInChI=1S/C21H28ClFO/c22-14-1-15-24-21-12-8-19(9-13-21)17-4-2-16(3-5-17)18-6-10-20(23)11-7-18/h1,6-7,10-11,14,16-17,19,21H,2-5,8-9,12-13,15H2
InChIKeyYZCCEVFRAHYPAH-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.91
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene 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

1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 18689218
1-fluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]cyclohexyl]benzene
CID 19781034
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
1-fluoro-4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]benzene
CID 19798819
1-fluoro-4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]benzene
CID 19780950
1-fluoro-4-(4-hexa-1,3-dienylcyclohexyl)benzene
CID 54500656
4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
CID 139730148
1-[4-(bromomethyl)cyclohexyl]-4-fluorobenzene
CID 177244995
1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]benzene
CID 21052652
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene?
The IUPAC name of 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene (CID 54534902) is 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene.
What is the SMILES notation for 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene?
The canonical SMILES for 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene is Fc1ccc(C2CCC(C3CCC(OCC=CCl)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene?
The InChIKey is YZCCEVFRAHYPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFO/c22-14-1-15-24-21-12-8-19(9-13-21)17-4-2-16(3-5-17)18-6-10-20(23)11-7-18/h1,6-7,10-11,14,16-17,19,21H,2-5,8-9,12-13,15H2.
What are the key properties of 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene?
1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene has a molecular weight of 350.91 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene is sourced from PubChem (CID 54534902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).