3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran

C20H13BrF6O — CID 175005822

IUPAC3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran
SMILESCc1ccc(Br)c(C=C(c2c(C(F)(F)F)oc3ccc(C)cc23)C(F)(F)F)c1
InChIInChI=1S/C20H13BrF6O/c1-10-3-5-15(21)12(7-10)9-14(19(22,23)24)17-13-8-11(2)4-6-16(13)28-18(17)20(25,26)27/h3-9H,1-2H3
InChIKeyPKNKXABNRZNLGJ-UHFFFAOYSA-N
MW463.22 g/mol
LogP7.93
Rot. Bonds2

About 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran

3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran (PubChem CID 175005822) has the molecular formula C20H13BrF6O and a molecular weight of 463.22 g/mol. Its IUPAC name is 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran.

Molecular Properties

Compound Name3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran
PubChem CID175005822
Molecular FormulaC20H13BrF6O
Molecular Weight463.22 g/mol
Exact Mass462.01
IUPAC Name3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran
SMILESCc1ccc(Br)c(C=C(c2c(C(F)(F)F)oc3ccc(C)cc23)C(F)(F)F)c1
InChIInChI=1S/C20H13BrF6O/c1-10-3-5-15(21)12(7-10)9-14(19(22,23)24)17-13-8-11(2)4-6-16(13)28-18(17)20(25,26)27/h3-9H,1-2H3
InChIKeyPKNKXABNRZNLGJ-UHFFFAOYSA-N
XLogP7.93
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.22
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-bromo-2-methyldibenzofuran
CID 142427198
N-[phenyl-[5-phenyl-2-(trifluoromethyl)-1-benzofuran-3-yl]methylidene]acetamide
CID 176901715
(3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
CID 63545779
2-iodo-3,5-dimethyl-1-benzofuran
CID 163624789
8-methyl-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine
CID 143777651
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
actinium;8-methyldibenzofuran-2-ol
CID 18739071
5-bromo-4-fluoro-1-benzofuran-2-carbaldehyde
CID 166805161
2-bromo-7-methylxanthen-9-one;ethane
CID 143958066
2-methyl-8-(7-methyldibenzofuran-2-yl)dibenzofuran
CID 59359477
6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile
CID 101421663
(5-bromothiophen-2-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanamine
CID 54897874

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran?
The IUPAC name of 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran (CID 175005822) is 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran.
What is the SMILES notation for 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran?
The canonical SMILES for 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran is Cc1ccc(Br)c(C=C(c2c(C(F)(F)F)oc3ccc(C)cc23)C(F)(F)F)c1.
What is the InChIKey of 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran?
The InChIKey is PKNKXABNRZNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF6O/c1-10-3-5-15(21)12(7-10)9-14(19(22,23)24)17-13-8-11(2)4-6-16(13)28-18(17)20(25,26)27/h3-9H,1-2H3.
What are the key properties of 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran?
3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran has a molecular weight of 463.22 g/mol, XLogP of 7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-5-methylphenyl)-3,3,3-trifluoroprop-1-en-2-yl]-5-methyl-2-(trifluoromethyl)-1-benzofuran is sourced from PubChem (CID 175005822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).