1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C21H31F — CID 578934

IUPAC1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H31F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h12-19H,2-11H2,1H3
InChIKeyIKODGORUTZMKPL-UHFFFAOYSA-N
MW302.48 g/mol
LogP6.71
Rot. Bonds4

About 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 578934) has the molecular formula C21H31F and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID578934
Molecular FormulaC21H31F
Molecular Weight302.48 g/mol
Exact Mass302.24
IUPAC Name1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H31F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h12-19H,2-11H2,1H3
InChIKeyIKODGORUTZMKPL-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 578934) is 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is IKODGORUTZMKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h12-19H,2-11H2,1H3.
What are the key properties of 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 302.48 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 578934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).