2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene

C26H29F3 — CID 139848835

IUPAC2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCC(c2ccc(C3CCc4c(cc(F)c(F)c4F)C3)cc2)CC1
InChIInChI=1S/C26H29F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-14-23-22(15-21)16-24(27)26(29)25(23)28/h2,9-12,16-18,21H,1,3-8,13-15H2
InChIKeyZLGIQCSAQBHJID-UHFFFAOYSA-N
MW398.51 g/mol
LogP7.62
Rot. Bonds5

About 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene

2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848835) has the molecular formula C26H29F3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139848835
Molecular FormulaC26H29F3
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCC(c2ccc(C3CCc4c(cc(F)c(F)c4F)C3)cc2)CC1
InChIInChI=1S/C26H29F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-14-23-22(15-21)16-24(27)26(29)25(23)28/h2,9-12,16-18,21H,1,3-8,13-15H2
InChIKeyZLGIQCSAQBHJID-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 57.62
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

2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22044609
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139849353
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848083
2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045227
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139864970
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
1-fluoro-6-[4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848414
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
6-fluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848472

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene (CID 139848835) is 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene is C=CCCC1CCC(c2ccc(C3CCc4c(cc(F)c(F)c4F)C3)cc2)CC1.
What is the InChIKey of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZLGIQCSAQBHJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-14-23-22(15-21)16-24(27)26(29)25(23)28/h2,9-12,16-18,21H,1,3-8,13-15H2.
What are the key properties of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 398.51 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).