1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene

C31H33F19 — CID 18650539

IUPAC1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene
SMILESCCC1CCC(C2CCC(CCc3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C31H33F19/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)31(48,49)50/h9-10,15-18,20-21H,2-8,11-14H2,1H3
InChIKeyBQDBGRPDSZAKLA-UHFFFAOYSA-N
MW766.57 g/mol
LogP12.74
Rot. Bonds13

About 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene

1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene (PubChem CID 18650539) has the molecular formula C31H33F19 and a molecular weight of 766.57 g/mol. Its IUPAC name is 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene.

Molecular Properties

Compound Name1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene
PubChem CID18650539
Molecular FormulaC31H33F19
Molecular Weight766.57 g/mol
Exact Mass766.23
IUPAC Name1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene
SMILESCCC1CCC(C2CCC(CCc3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C31H33F19/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)31(48,49)50/h9-10,15-18,20-21H,2-8,11-14H2,1H3
InChIKeyBQDBGRPDSZAKLA-UHFFFAOYSA-N
XLogP12.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.57
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene with MolForge

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Related Compounds

1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
CID 18650540
1-(4-ethylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene
CID 20539163
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one
CID 18650542
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
1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18650565
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031
3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal
CID 21459472
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204
1-[(Z)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-2-enyl]-4-(trifluoromethyl)benzene
CID 67680891
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene?
The IUPAC name of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene (CID 18650539) is 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene.
What is the SMILES notation for 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene?
The canonical SMILES for 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene is CCC1CCC(C2CCC(CCc3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene?
The InChIKey is BQDBGRPDSZAKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F19/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)31(48,49)50/h9-10,15-18,20-21H,2-8,11-14H2,1H3.
What are the key properties of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene?
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene has a molecular weight of 766.57 g/mol, XLogP of 12.74, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene is sourced from PubChem (CID 18650539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).