3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran

C24H27F3O — CID 122129960

IUPAC3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran
SMILESCCCCc1cccc(CCCC)c1Cc1coc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H27F3O/c1-3-5-8-17-10-7-11-18(9-6-4-2)22(17)14-19-16-28-23-15-20(24(25,26)27)12-13-21(19)23/h7,10-13,15-16H,3-6,8-9,14H2,1-2H3
InChIKeyWLVTYAQWBNHXNP-UHFFFAOYSA-N
MW388.47 g/mol
LogP7.73
Rot. Bonds8

About 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran

3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran (PubChem CID 122129960) has the molecular formula C24H27F3O and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran.

Molecular Properties

Compound Name3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran
PubChem CID122129960
Molecular FormulaC24H27F3O
Molecular Weight388.47 g/mol
Exact Mass388.20
IUPAC Name3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran
SMILESCCCCc1cccc(CCCC)c1Cc1coc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H27F3O/c1-3-5-8-17-10-7-11-18(9-6-4-2)22(17)14-19-16-28-23-15-20(24(25,26)27)12-13-21(19)23/h7,10-13,15-16H,3-6,8-9,14H2,1-2H3
InChIKeyWLVTYAQWBNHXNP-UHFFFAOYSA-N
XLogP7.73
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[6-(trifluoromethyl)-1-benzofuran-3-yl]propan-2-ol
CID 117121746
4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride
CID 122129951
3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran
CID 122129977
2-[6-(trifluoromethyl)-1-benzofuran-3-yl]propan-2-amine
CID 117121751
1,3-dibutyl-2-ethylbenzene
CID 22713046
1,2,3-tributylbenzene;hydrate
CID 172716323
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
(2,3-dibutylphenyl)phosphane
CID 19901991
6-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117185533
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
CID 173081095
CID 173081095

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran?
The IUPAC name of 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran (CID 122129960) is 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran.
What is the SMILES notation for 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran?
The canonical SMILES for 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran is CCCCc1cccc(CCCC)c1Cc1coc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran?
The InChIKey is WLVTYAQWBNHXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O/c1-3-5-8-17-10-7-11-18(9-6-4-2)22(17)14-19-16-28-23-15-20(24(25,26)27)12-13-21(19)23/h7,10-13,15-16H,3-6,8-9,14H2,1-2H3.
What are the key properties of 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran?
3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran has a molecular weight of 388.47 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran is sourced from PubChem (CID 122129960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).