3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran

C18H9BrF6O — CID 175003331

IUPAC3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran
SMILESFC(F)(F)C(=Cc1ccccc1Br)c1c(C(F)(F)F)oc2ccccc12
InChIInChI=1S/C18H9BrF6O/c19-13-7-3-1-5-10(13)9-12(17(20,21)22)15-11-6-2-4-8-14(11)26-16(15)18(23,24)25/h1-9H
InChIKeyLTFWLSXFSQPZSM-UHFFFAOYSA-N
MW435.16 g/mol
LogP7.32
Rot. Bonds2

About 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran

3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran (PubChem CID 175003331) has the molecular formula C18H9BrF6O and a molecular weight of 435.16 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran.

Molecular Properties

Compound Name3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran
PubChem CID175003331
Molecular FormulaC18H9BrF6O
Molecular Weight435.16 g/mol
Exact Mass433.97
IUPAC Name3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran
SMILESFC(F)(F)C(=Cc1ccccc1Br)c1c(C(F)(F)F)oc2ccccc12
InChIInChI=1S/C18H9BrF6O/c19-13-7-3-1-5-10(13)9-12(17(20,21)22)15-11-6-2-4-8-14(11)26-16(15)18(23,24)25/h1-9H
InChIKeyLTFWLSXFSQPZSM-UHFFFAOYSA-N
XLogP7.32
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.16
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran with MolForge

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Related Compounds

3-[(E)-1-(3-bromonaphthalen-2-yl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)benzo[f][1]benzofuran
CID 166068183
1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene
CID 145082215
(E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol
CID 10644377
4-bromo-6-dibenzofuran-4-yldibenzofuran
CID 147905511
dibenzofuran;hydrofluoride
CID 158307405
dibenzofuran;hydrate
CID 70610865
2-(3-methyl-1-benzofuran-2-yl)propan-2-ol
CID 116987203
[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone
CID 158516806
4-bromodibenzofuran;4-phenylaniline
CID 122673561
N-[phenyl-[5-phenyl-2-(trifluoromethyl)-1-benzofuran-3-yl]methylidene]acetamide
CID 176901715
dibenzofuran;molecular hydrogen
CID 173065186
dibenzofuran;dihydrate;dihydrochloride
CID 21327105

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran?
The IUPAC name of 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran (CID 175003331) is 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran.
What is the SMILES notation for 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran?
The canonical SMILES for 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran is FC(F)(F)C(=Cc1ccccc1Br)c1c(C(F)(F)F)oc2ccccc12.
What is the InChIKey of 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran?
The InChIKey is LTFWLSXFSQPZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrF6O/c19-13-7-3-1-5-10(13)9-12(17(20,21)22)15-11-6-2-4-8-14(11)26-16(15)18(23,24)25/h1-9H.
What are the key properties of 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran?
3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran has a molecular weight of 435.16 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]-2-(trifluoromethyl)-1-benzofuran is sourced from PubChem (CID 175003331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).