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

C37H48F10O2 — CID 88635475

IUPAC1-[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
SMILESCCC1CCC(CCc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.CCCC1CCC(CCc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F5O.C18H23F5O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)25-19(23,24)18(20,21)22;1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(12-10-15)24-18(22,23)17(19,20)21/h10-15H,2-9H2,1H3;9-14H,2-8H2,1H3
InChIKeyZMJYRKUUMLRKFO-UHFFFAOYSA-N
MW714.77 g/mol
LogP13.13
Rot. Bonds13

About 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

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 (PubChem CID 88635475) has the molecular formula C37H48F10O2 and a molecular weight of 714.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID88635475
Molecular FormulaC37H48F10O2
Molecular Weight714.77 g/mol
Exact Mass714.35
IUPAC Name1-[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
SMILESCCC1CCC(CCc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.CCCC1CCC(CCc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F5O.C18H23F5O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)25-19(23,24)18(20,21)22;1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(12-10-15)24-18(22,23)17(19,20)21/h10-15H,2-9H2,1H3;9-14H,2-8H2,1H3
InChIKeyZMJYRKUUMLRKFO-UHFFFAOYSA-N
XLogP13.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CCC(CCc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.CCCC1CCC(CCc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is ZMJYRKUUMLRKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F5O.C18H23F5O/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)25-19(23,24)18(20,21)22;1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(12-10-15)24-18(22,23)17(19,20)21/h10-15H,2-9H2,1H3;9-14H,2-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 714.77 g/mol, XLogP of 13.13, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88635475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).