1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene

C27H40F2 — CID 130352201

IUPAC1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene
SMILESCCCC1CCC(CC/C=C/C2CCC(c3ccc(CC)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C27H40F2/c1-3-7-23-14-19-26(27(28,29)20-23)9-6-5-8-22-12-17-25(18-13-22)24-15-10-21(4-2)11-16-24/h5,8,10-11,15-16,22-23,25-26H,3-4,6-7,9,12-14,17-20H2,1-2H3/b8-5+
InChIKeyUGJAZIQGWJNBGN-VMPITWQZSA-N
MW402.61 g/mol
LogP8.71
Rot. Bonds8

About 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene

1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene (PubChem CID 130352201) has the molecular formula C27H40F2 and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene
PubChem CID130352201
Molecular FormulaC27H40F2
Molecular Weight402.61 g/mol
Exact Mass402.31
IUPAC Name1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene
SMILESCCCC1CCC(CC/C=C/C2CCC(c3ccc(CC)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C27H40F2/c1-3-7-23-14-19-26(27(28,29)20-23)9-6-5-8-22-12-17-25(18-13-22)24-15-10-21(4-2)11-16-24/h5,8,10-11,15-16,22-23,25-26H,3-4,6-7,9,12-14,17-20H2,1-2H3/b8-5+
InChIKeyUGJAZIQGWJNBGN-VMPITWQZSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 141224926
1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
2-ethyl-6-[4-[(E)-pent-1-enyl]cyclohexyl]naphthalene
CID 139863616
1-ethyl-4-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54492468
1-[4-[(E)-4-(4-ethylcyclohexyl)but-1-enyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 139629431
2-ethyl-6-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]naphthalene
CID 139862535
1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-ethyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 145309431
1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene
CID 130352091
1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
CID 139629318
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
1-ethyl-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzene
CID 19798836

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene?
The IUPAC name of 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene (CID 130352201) is 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene.
What is the SMILES notation for 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene?
The canonical SMILES for 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene is CCCC1CCC(CC/C=C/C2CCC(c3ccc(CC)cc3)CC2)C(F)(F)C1.
What is the InChIKey of 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene?
The InChIKey is UGJAZIQGWJNBGN-VMPITWQZSA-N. The full InChI is InChI=1S/C27H40F2/c1-3-7-23-14-19-26(27(28,29)20-23)9-6-5-8-22-12-17-25(18-13-22)24-15-10-21(4-2)11-16-24/h5,8,10-11,15-16,22-23,25-26H,3-4,6-7,9,12-14,17-20H2,1-2H3/b8-5+.
What are the key properties of 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene?
1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene has a molecular weight of 402.61 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene is sourced from PubChem (CID 130352201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).