1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene

C20H30F2O — CID 21353157

IUPAC1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
SMILESCCCC1CCC(CCC(F)(F)Oc2ccc(CC)cc2)CC1
InChIInChI=1S/C20H30F2O/c1-3-5-17-6-8-18(9-7-17)14-15-20(21,22)23-19-12-10-16(4-2)11-13-19/h10-13,17-18H,3-9,14-15H2,1-2H3
InChIKeyKERMMUSYTWNETC-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.61
Rot. Bonds8

About 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene

1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene (PubChem CID 21353157) has the molecular formula C20H30F2O and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene.

Molecular Properties

Compound Name1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
PubChem CID21353157
Molecular FormulaC20H30F2O
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
SMILESCCCC1CCC(CCC(F)(F)Oc2ccc(CC)cc2)CC1
InChIInChI=1S/C20H30F2O/c1-3-5-17-6-8-18(9-7-17)14-15-20(21,22)23-19-12-10-16(4-2)11-13-19/h10-13,17-18H,3-9,14-15H2,1-2H3
InChIKeyKERMMUSYTWNETC-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 21353283
1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18650565
5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene
CID 21353275
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837145
1-[2-(4-ethylcyclohexyl)ethyl]-4-(1,1,2,2,2-pentafluoroethoxy)benzene;1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 88635475
4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
CID 59048874
2-(difluoromethoxy)-5-[1,1-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]propoxy]-1,3-difluorobenzene
CID 59048932
1-[2-cyclohexyl-2-(4-propylcyclohexyl)ethyl]-4-(trifluoromethoxy)benzene
CID 150456742
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809535
4-[1,1-difluoro-3-[4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,2-difluorobenzene
CID 59048837

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene?
The IUPAC name of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene (CID 21353157) is 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene.
What is the SMILES notation for 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene?
The canonical SMILES for 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene is CCCC1CCC(CCC(F)(F)Oc2ccc(CC)cc2)CC1.
What is the InChIKey of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene?
The InChIKey is KERMMUSYTWNETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O/c1-3-5-17-6-8-18(9-7-17)14-15-20(21,22)23-19-12-10-16(4-2)11-13-19/h10-13,17-18H,3-9,14-15H2,1-2H3.
What are the key properties of 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene?
1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene has a molecular weight of 324.46 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene is sourced from PubChem (CID 21353157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).