1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene

C27H42F2 — CID 135193369

IUPAC1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCc1ccc(CCC2CCC(C3CCC(CC)CC3)CC2)c(F)c1F
InChIInChI=1S/C27H42F2/c1-3-5-6-7-24-18-19-25(27(29)26(24)28)17-12-21-10-15-23(16-11-21)22-13-8-20(4-2)9-14-22/h18-23H,3-17H2,1-2H3
InChIKeyKBEVJOULCBUVEP-UHFFFAOYSA-N
MW404.63 g/mol
LogP8.65
Rot. Bonds9

About 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene

1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 135193369) has the molecular formula C27H42F2 and a molecular weight of 404.63 g/mol. Its IUPAC name is 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
PubChem CID135193369
Molecular FormulaC27H42F2
Molecular Weight404.63 g/mol
Exact Mass404.33
IUPAC Name1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCc1ccc(CCC2CCC(C3CCC(CC)CC3)CC2)c(F)c1F
InChIInChI=1S/C27H42F2/c1-3-5-6-7-24-18-19-25(27(29)26(24)28)17-12-21-10-15-23(16-11-21)22-13-8-20(4-2)9-14-22/h18-23H,3-17H2,1-2H3
InChIKeyKBEVJOULCBUVEP-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-6-pentylnaphthalene
CID 139861709
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
1-fluoro-2-pentyl-6-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139861477
3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,6-difluoropyridine
CID 19765404
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene?
The IUPAC name of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene (CID 135193369) is 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene.
What is the SMILES notation for 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene?
The canonical SMILES for 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene is CCCCCc1ccc(CCC2CCC(C3CCC(CC)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene?
The InChIKey is KBEVJOULCBUVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2/c1-3-5-6-7-24-18-19-25(27(29)26(24)28)17-12-21-10-15-23(16-11-21)22-13-8-20(4-2)9-14-22/h18-23H,3-17H2,1-2H3.
What are the key properties of 1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene?
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 404.63 g/mol, XLogP of 8.65, 9 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]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 135193369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).