2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene

C33H35F5O — CID 139853625

IUPAC2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)c3F)C2)cc1
InChIInChI=1S/C33H35F5O/c1-2-21-3-5-22(6-4-21)7-8-23-9-18-29-27(19-23)20-30(34)31(32(29)35)26-12-10-24(11-13-26)25-14-16-28(17-15-25)39-33(36,37)38/h3-6,14-17,20,23-24,26H,2,7-13,18-19H2,1H3
InChIKeyFTXQMWOPBACETG-UHFFFAOYSA-N
MW542.63 g/mol
LogP9.60
Rot. Bonds7

About 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene

2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853625) has the molecular formula C33H35F5O and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139853625
Molecular FormulaC33H35F5O
Molecular Weight542.63 g/mol
Exact Mass542.26
IUPAC Name2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)c3F)C2)cc1
InChIInChI=1S/C33H35F5O/c1-2-21-3-5-22(6-4-21)7-8-23-9-18-29-27(19-23)20-30(34)31(32(29)35)26-12-10-24(11-13-26)25-14-16-28(17-15-25)39-33(36,37)38/h3-6,14-17,20,23-24,26H,2,7-13,18-19H2,1H3
InChIKeyFTXQMWOPBACETG-UHFFFAOYSA-N
XLogP9.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139853689
2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852941
2-[2-(2,3-difluoro-4-propylphenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139853514
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
5,7,8-trifluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-2-[2-(4-propylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139852423
6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139853437
2-[2-(4-ethylphenyl)ethyl]-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848750
4-[4-[6-[2-(4-ethylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139852719
2-[2-(4-ethyl-2-fluorophenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848502
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849085
2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7,8-trifluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852612
4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile
CID 139852640

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene (CID 139853625) is 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene is CCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)c3F)C2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FTXQMWOPBACETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5O/c1-2-21-3-5-22(6-4-21)7-8-23-9-18-29-27(19-23)20-30(34)31(32(29)35)26-12-10-24(11-13-26)25-14-16-28(17-15-25)39-33(36,37)38/h3-6,14-17,20,23-24,26H,2,7-13,18-19H2,1H3.
What are the key properties of 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 542.63 g/mol, XLogP of 9.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).