2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene

C26H31F3 — CID 139852117

IUPAC2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC(C2CCc3c(ccc(-c4ccc(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C26H31F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-12-22-20(15-19)10-13-23(26(22)29)21-11-14-24(27)25(28)16-21/h10-11,13-14,16-19H,2-9,12,15H2,1H3
InChIKeyITDNFWAZGIYADP-UHFFFAOYSA-N
MW400.53 g/mol
LogP7.87
Rot. Bonds5

About 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene

2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852117) has the molecular formula C26H31F3 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139852117
Molecular FormulaC26H31F3
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC(C2CCc3c(ccc(-c4ccc(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C26H31F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-12-22-20(15-19)10-13-23(26(22)29)21-11-14-24(27)25(28)16-21/h10-11,13-14,16-19H,2-9,12,15H2,1H3
InChIKeyITDNFWAZGIYADP-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
5-fluoro-6-(4-fluorophenyl)-2-(4-pentylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853005
6-(4-chlorophenyl)-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 58840200
2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58839903
2-(4-ethylcyclohexyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840084
6-(3,4-difluorophenyl)-2-ethyl-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852568
2-(2-cyclohexylethyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 145488540
5,6-difluoro-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 122609107
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1,2-difluorobenzene
CID 102396639
2-[4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139866121
5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139866393

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene (CID 139852117) is 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene is CCCCC1CCC(C2CCc3c(ccc(-c4ccc(F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ITDNFWAZGIYADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-12-22-20(15-19)10-13-23(26(22)29)21-11-14-24(27)25(28)16-21/h10-11,13-14,16-19H,2-9,12,15H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 400.53 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).