2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene

C26H29F5 — CID 139848083

IUPAC2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC(c2cc(F)c(C3CCc4c(cc(F)c(F)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C26H29F5/c1-2-3-4-15-5-7-16(8-6-15)18-12-21(27)24(22(28)13-18)17-9-10-20-19(11-17)14-23(29)26(31)25(20)30/h12-17H,2-11H2,1H3
InChIKeyMYKUVRHMXOBLJT-UHFFFAOYSA-N
MW436.51 g/mol
LogP8.12
Rot. Bonds5

About 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene

2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848083) has the molecular formula C26H29F5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139848083
Molecular FormulaC26H29F5
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC(c2cc(F)c(C3CCc4c(cc(F)c(F)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C26H29F5/c1-2-3-4-15-5-7-16(8-6-15)18-12-21(27)24(22(28)13-18)17-9-10-20-19(11-17)14-23(29)26(31)25(20)30/h12-17H,2-11H2,1H3
InChIKeyMYKUVRHMXOBLJT-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848787
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848399
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
CID 139848959
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139848699
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
6-but-3-enyl-2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849781
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene (CID 139848083) is 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene is CCCCC1CCC(c2cc(F)c(C3CCc4c(cc(F)c(F)c4F)C3)c(F)c2)CC1.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MYKUVRHMXOBLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5/c1-2-3-4-15-5-7-16(8-6-15)18-12-21(27)24(22(28)13-18)17-9-10-20-19(11-17)14-23(29)26(31)25(20)30/h12-17H,2-11H2,1H3.
What are the key properties of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene?
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 436.51 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).