6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene

C29H25F7O — CID 87602913

IUPAC6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene
SMILESCCCCC1(c2cc(F)c(C#Cc3ccc4c(F)c(OC(F)(F)F)c(F)cc4c3)c(F)c2)CCCCC1
InChIInChI=1S/C29H25F7O/c1-2-3-11-28(12-5-4-6-13-28)20-16-23(30)22(24(31)17-20)10-8-18-7-9-21-19(14-18)15-25(32)27(26(21)33)37-29(34,35)36/h7,9,14-17H,2-6,11-13H2,1H3
InChIKeyWCKWGULZTOTAGW-UHFFFAOYSA-N
MW522.50 g/mol
LogP9.09
Rot. Bonds5

About 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene

6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene (PubChem CID 87602913) has the molecular formula C29H25F7O and a molecular weight of 522.50 g/mol. Its IUPAC name is 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene.

Molecular Properties

Compound Name6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene
PubChem CID87602913
Molecular FormulaC29H25F7O
Molecular Weight522.50 g/mol
Exact Mass522.18
IUPAC Name6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene
SMILESCCCCC1(c2cc(F)c(C#Cc3ccc4c(F)c(OC(F)(F)F)c(F)cc4c3)c(F)c2)CCCCC1
InChIInChI=1S/C29H25F7O/c1-2-3-11-28(12-5-4-6-13-28)20-16-23(30)22(24(31)17-20)10-8-18-7-9-21-19(14-18)15-25(32)27(26(21)33)37-29(34,35)36/h7,9,14-17H,2-6,11-13H2,1H3
InChIKeyWCKWGULZTOTAGW-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene with MolForge

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Related Compounds

1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 134371139
1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 142637977
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850643
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 67878432
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
CID 57011254
2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036511
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129037152
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene
CID 22383597
1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene
CID 22384538

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene?
The IUPAC name of 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene (CID 87602913) is 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene.
What is the SMILES notation for 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene?
The canonical SMILES for 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene is CCCCC1(c2cc(F)c(C#Cc3ccc4c(F)c(OC(F)(F)F)c(F)cc4c3)c(F)c2)CCCCC1.
What is the InChIKey of 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene?
The InChIKey is WCKWGULZTOTAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F7O/c1-2-3-11-28(12-5-4-6-13-28)20-16-23(30)22(24(31)17-20)10-8-18-7-9-21-19(14-18)15-25(32)27(26(21)33)37-29(34,35)36/h7,9,14-17H,2-6,11-13H2,1H3.
What are the key properties of 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene?
6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene has a molecular weight of 522.50 g/mol, XLogP of 9.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 87602913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).