1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene

C29H31F3 — CID 21052402

IUPAC1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
SMILESCC(Cc1ccc(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H31F3/c1-20(24-5-3-2-4-6-24)17-22-11-15-26(16-12-22)25-13-9-21(10-14-25)7-8-23-18-27(30)29(32)28(31)19-23/h2-6,11-12,15-16,18-21,25H,7-10,13-14,17H2,1H3
InChIKeyWECFEFBOXQURGA-UHFFFAOYSA-N
MW436.56 g/mol
LogP8.36
Rot. Bonds7

About 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene

1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene (PubChem CID 21052402) has the molecular formula C29H31F3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
PubChem CID21052402
Molecular FormulaC29H31F3
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
SMILESCC(Cc1ccc(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H31F3/c1-20(24-5-3-2-4-6-24)17-22-11-15-26(16-12-22)25-13-9-21(10-14-25)7-8-23-18-27(30)29(32)28(31)19-23/h2-6,11-12,15-16,18-21,25H,7-10,13-14,17H2,1H3
InChIKeyWECFEFBOXQURGA-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-[(2R)-2-phenylpropyl]-5-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 58698060
1,3-difluoro-5-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]-2-[(2R)-2-phenylpropyl]benzene
CID 58699300
1-ethoxy-4-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzene
CID 58699027
1-[(E)-pent-3-enyl]-4-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
CID 21052664
4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile
CID 58699075
1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698580
1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58698776
2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
CID 58699182
2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
CID 58699346
2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]-1-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 58698876
1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 90889920
1,3-difluoro-5-[2-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]ethyl]-2-propylbenzene
CID 21052521

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene (CID 21052402) is 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene is CC(Cc1ccc(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)cc1)c1ccccc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene?
The InChIKey is WECFEFBOXQURGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3/c1-20(24-5-3-2-4-6-24)17-22-11-15-26(16-12-22)25-13-9-21(10-14-25)7-8-23-18-27(30)29(32)28(31)19-23/h2-6,11-12,15-16,18-21,25H,7-10,13-14,17H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene?
1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene has a molecular weight of 436.56 g/mol, XLogP of 8.36, 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-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 21052402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).