1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene

C24H32F4 — CID 19695248

IUPAC1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene
SMILESFCCC/C=C/CC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H32F4/c25-14-4-2-1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-15-22(26)24(28)23(27)16-21/h1,3,15-20H,2,4-14H2/b3-1+
InChIKeyKJXGKYRFQMQUQE-HNQUOIGGSA-N
MW396.51 g/mol
LogP7.88
Rot. Bonds7

About 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene

1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 19695248) has the molecular formula C24H32F4 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene
PubChem CID19695248
Molecular FormulaC24H32F4
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene
SMILESFCCC/C=C/CC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H32F4/c25-14-4-2-1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-15-22(26)24(28)23(27)16-21/h1,3,15-20H,2,4-14H2/b3-1+
InChIKeyKJXGKYRFQMQUQE-HNQUOIGGSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[4-(4-hex-2-enylcyclohexyl)cyclohexyl]benzene
CID 54188231
1,2,3-trifluoro-5-[4-[4-[(E)-hex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589936
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695249
1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 19695471
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
1,2,3-trifluoro-5-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]benzene
CID 54186693
1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexan-1-amine
CID 152934815
1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54111365
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene (CID 19695248) is 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene is FCCC/C=C/CC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is KJXGKYRFQMQUQE-HNQUOIGGSA-N. The full InChI is InChI=1S/C24H32F4/c25-14-4-2-1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-15-22(26)24(28)23(27)16-21/h1,3,15-20H,2,4-14H2/b3-1+.
What are the key properties of 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 396.51 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 19695248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).