5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene

C18H23F3 — CID 67588710

IUPAC5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
SMILESC/C=C/CC1CCC(CCc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H23F3/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-16(19)18(21)17(20)12-15/h2-3,11-14H,4-10H2,1H3/b3-2+
InChIKeyDCQLQYHAJYRUSC-NSCUHMNNSA-N
MW296.38 g/mol
LogP5.81
Rot. Bonds5

About 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene (PubChem CID 67588710) has the molecular formula C18H23F3 and a molecular weight of 296.38 g/mol. Its IUPAC name is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
PubChem CID67588710
Molecular FormulaC18H23F3
Molecular Weight296.38 g/mol
Exact Mass296.18
IUPAC Name5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
SMILESC/C=C/CC1CCC(CCc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H23F3/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-16(19)18(21)17(20)12-15/h2-3,11-14H,4-10H2,1H3/b3-2+
InChIKeyDCQLQYHAJYRUSC-NSCUHMNNSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 67589559
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine
CID 57168310
5-[2-[4-(5-cyclopentylpentyl)cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 22446764
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230
1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]-2-[(E)-prop-1-enyl]benzene
CID 89134725
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine
CID 67610515
1,2,3-trifluoro-5-[2-[4-(methoxymethylidene)cyclohexyl]ethyl]benzene
CID 86748404
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene (CID 67588710) is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene is C/C=C/CC1CCC(CCc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene?
The InChIKey is DCQLQYHAJYRUSC-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H23F3/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-16(19)18(21)17(20)12-15/h2-3,11-14H,4-10H2,1H3/b3-2+.
What are the key properties of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene?
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene has a molecular weight of 296.38 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 67588710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).