1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene

C22H33F — CID 14178053

IUPAC1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene
SMILESCCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H33F/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(23)16-14-21/h13-20H,2-12H2,1H3
InChIKeyMAWKTEGHHGSVMO-UHFFFAOYSA-N
MW316.50 g/mol
LogP7.10
Rot. Bonds5

About 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene

1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene (PubChem CID 14178053) has the molecular formula C22H33F and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene
PubChem CID14178053
Molecular FormulaC22H33F
Molecular Weight316.50 g/mol
Exact Mass316.26
IUPAC Name1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene
SMILESCCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H33F/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(23)16-14-21/h13-20H,2-12H2,1H3
InChIKeyMAWKTEGHHGSVMO-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene (CID 14178053) is 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene is CCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene?
The InChIKey is MAWKTEGHHGSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(23)16-14-21/h13-20H,2-12H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene?
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene has a molecular weight of 316.50 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-fluorobenzene is sourced from PubChem (CID 14178053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).