3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene

C31H35F5S — CID 134408799

IUPAC3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene
SMILESCCCc1cc(F)c2c(F)c(CCC3CCC(C4CCC(c5cc(F)c(F)c(F)c5)CC4)CC3)sc2c1
InChIInChI=1S/C31H35F5S/c1-2-3-19-14-24(32)29-28(15-19)37-27(31(29)36)13-6-18-4-7-20(8-5-18)21-9-11-22(12-10-21)23-16-25(33)30(35)26(34)17-23/h14-18,20-22H,2-13H2,1H3
InChIKeyKOECBEGNPNRCPF-UHFFFAOYSA-N
MW534.68 g/mol
LogP10.26
Rot. Bonds7

About 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene

3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene (PubChem CID 134408799) has the molecular formula C31H35F5S and a molecular weight of 534.68 g/mol. Its IUPAC name is 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene.

Molecular Properties

Compound Name3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene
PubChem CID134408799
Molecular FormulaC31H35F5S
Molecular Weight534.68 g/mol
Exact Mass534.24
IUPAC Name3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene
SMILESCCCc1cc(F)c2c(F)c(CCC3CCC(C4CCC(c5cc(F)c(F)c(F)c5)CC4)CC3)sc2c1
InChIInChI=1S/C31H35F5S/c1-2-3-19-14-24(32)29-28(15-19)37-27(31(29)36)13-6-18-4-7-20(8-5-18)21-9-11-22(12-10-21)23-16-25(33)30(35)26(34)17-23/h14-18,20-22H,2-13H2,1H3
InChIKeyKOECBEGNPNRCPF-UHFFFAOYSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
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
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene?
The IUPAC name of 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene (CID 134408799) is 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene.
What is the SMILES notation for 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene?
The canonical SMILES for 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene is CCCc1cc(F)c2c(F)c(CCC3CCC(C4CCC(c5cc(F)c(F)c(F)c5)CC4)CC3)sc2c1.
What is the InChIKey of 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene?
The InChIKey is KOECBEGNPNRCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5S/c1-2-3-19-14-24(32)29-28(15-19)37-27(31(29)36)13-6-18-4-7-20(8-5-18)21-9-11-22(12-10-21)23-16-25(33)30(35)26(34)17-23/h14-18,20-22H,2-13H2,1H3.
What are the key properties of 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene?
3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene has a molecular weight of 534.68 g/mol, XLogP of 10.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-6-propyl-2-[2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]ethyl]-1-benzothiophene is sourced from PubChem (CID 134408799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).