1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene

C36H19F9 — CID 138468132

IUPAC1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene
SMILESCc1ccc2cc(-c3cc(F)c4c(F)c(CCc5cc(F)c6c(F)c(C#CC(F)(F)F)c(F)cc6c5)c(F)cc4c3)ccc2c1
InChIInChI=1S/C36H19F9/c1-18-2-4-21-13-22(6-5-20(21)10-18)23-14-25-17-28(37)26(34(41)33(25)31(40)15-23)7-3-19-11-24-16-29(38)27(8-9-36(43,44)45)35(42)32(24)30(39)12-19/h2,4-6,10-17H,3,7H2,1H3
InChIKeyTYKIAXVXPITDIZ-UHFFFAOYSA-N
MW622.53 g/mol
LogP10.66
Rot. Bonds4

About 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene

1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene (PubChem CID 138468132) has the molecular formula C36H19F9 and a molecular weight of 622.53 g/mol. Its IUPAC name is 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene.

Molecular Properties

Compound Name1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene
PubChem CID138468132
Molecular FormulaC36H19F9
Molecular Weight622.53 g/mol
Exact Mass622.13
IUPAC Name1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene
SMILESCc1ccc2cc(-c3cc(F)c4c(F)c(CCc5cc(F)c6c(F)c(C#CC(F)(F)F)c(F)cc6c5)c(F)cc4c3)ccc2c1
InChIInChI=1S/C36H19F9/c1-18-2-4-21-13-22(6-5-20(21)10-18)23-14-25-17-28(37)26(34(41)33(25)31(40)15-23)7-3-19-11-24-16-29(38)27(8-9-36(43,44)45)35(42)32(24)30(39)12-19/h2,4-6,10-17H,3,7H2,1H3
InChIKeyTYKIAXVXPITDIZ-UHFFFAOYSA-N
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.53
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459205
6-[1,3-difluoro-6-(1-fluoro-6-methylnaphthalen-2-yl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468735
5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine
CID 138458308
1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459137
6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468307
6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 145389485
(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate
CID 145389448
6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459021
6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468370
1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 89134900
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
2-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-propylpyridine
CID 138458923

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene?
The IUPAC name of 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene (CID 138468132) is 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene.
What is the SMILES notation for 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene?
The canonical SMILES for 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene is Cc1ccc2cc(-c3cc(F)c4c(F)c(CCc5cc(F)c6c(F)c(C#CC(F)(F)F)c(F)cc6c5)c(F)cc4c3)ccc2c1.
What is the InChIKey of 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene?
The InChIKey is TYKIAXVXPITDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F9/c1-18-2-4-21-13-22(6-5-20(21)10-18)23-14-25-17-28(37)26(34(41)33(25)31(40)15-23)7-3-19-11-24-16-29(38)27(8-9-36(43,44)45)35(42)32(24)30(39)12-19/h2,4-6,10-17H,3,7H2,1H3.
What are the key properties of 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene?
1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene has a molecular weight of 622.53 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene is sourced from PubChem (CID 138468132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).