1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene

C21H29F3 — CID 130352162

IUPAC1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene
SMILESCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C21H29F3/c1-2-3-15-4-13-20(21(23,24)14-15)18-7-5-16(6-8-18)17-9-11-19(22)12-10-17/h9-12,15-16,18,20H,2-8,13-14H2,1H3
InChIKeyZQXLXCQIRLZEIR-UHFFFAOYSA-N
MW338.46 g/mol
LogP6.95
Rot. Bonds4

About 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene

1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene (PubChem CID 130352162) has the molecular formula C21H29F3 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene
PubChem CID130352162
Molecular FormulaC21H29F3
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene
SMILESCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C21H29F3/c1-2-3-15-4-13-20(21(23,24)14-15)18-7-5-16(6-8-18)17-9-11-19(22)12-10-17/h9-12,15-16,18,20H,2-8,13-14H2,1H3
InChIKeyZQXLXCQIRLZEIR-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 130261244
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899
4-[(1S,4R)-3,3-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
CID 139604059
6-[4-(4-methylphenyl)cyclohexyl]-9-propyl-1,4-dithiaspiro[4.5]decane
CID 130352043
1-ethoxy-4-[4-[4-(ethoxymethyl)-2,2-difluorocyclohexyl]cyclohexyl]benzene
CID 130352171
(6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate
CID 143524549
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate
CID 101167002
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-[4-(bromomethyl)cyclohexyl]-4-fluorobenzene
CID 177244995

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene?
The IUPAC name of 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene (CID 130352162) is 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene.
What is the SMILES notation for 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene?
The canonical SMILES for 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene is CCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)C(F)(F)C1.
What is the InChIKey of 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene?
The InChIKey is ZQXLXCQIRLZEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3/c1-2-3-15-4-13-20(21(23,24)14-15)18-7-5-16(6-8-18)17-9-11-19(22)12-10-17/h9-12,15-16,18,20H,2-8,13-14H2,1H3.
What are the key properties of 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene?
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene has a molecular weight of 338.46 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene is sourced from PubChem (CID 130352162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).