7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran

C12H9BrF4O — CID 167238912

IUPAC7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran
SMILESCc1c([C@@H](C)C(F)(F)F)oc2c(Br)cc(F)cc12
InChIInChI=1S/C12H9BrF4O/c1-5-8-3-7(14)4-9(13)11(8)18-10(5)6(2)12(15,16)17/h3-4,6H,1-2H3/t6-/m1/s1
InChIKeyKQLYDFDINFPMSK-ZCFIWIBFSA-N
MW325.10 g/mol
LogP5.31
Rot. Bonds1

About 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran

7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran (PubChem CID 167238912) has the molecular formula C12H9BrF4O and a molecular weight of 325.10 g/mol. Its IUPAC name is 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran.

Molecular Properties

Compound Name7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran
PubChem CID167238912
Molecular FormulaC12H9BrF4O
Molecular Weight325.10 g/mol
Exact Mass323.98
IUPAC Name7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran
SMILESCc1c([C@@H](C)C(F)(F)F)oc2c(Br)cc(F)cc12
InChIInChI=1S/C12H9BrF4O/c1-5-8-3-7(14)4-9(13)11(8)18-10(5)6(2)12(15,16)17/h3-4,6H,1-2H3/t6-/m1/s1
InChIKeyKQLYDFDINFPMSK-ZCFIWIBFSA-N
XLogP5.31
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.10
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran with MolForge

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Related Compounds

1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethanol
CID 166532490
N-[(7-bromo-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 81048068
7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile
CID 55196375
1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)ethanamine
CID 43155146
1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)-N-methylethanamine
CID 61281325
7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
CID 63488874
1-(7-bromo-5-fluoro-1-benzofuran-2-yl)ethanol
CID 65439372
1-(7-bromo-5-fluoro-1-benzofuran-2-yl)ethanamine
CID 65440930
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114376798
N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
1-bromo-5-fluoro-2-methyl-3-(trifluoromethyl)benzene
CID 155463935
[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methanamine
CID 114376786

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran?
The IUPAC name of 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran (CID 167238912) is 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran.
What is the SMILES notation for 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran?
The canonical SMILES for 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran is Cc1c([C@@H](C)C(F)(F)F)oc2c(Br)cc(F)cc12.
What is the InChIKey of 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran?
The InChIKey is KQLYDFDINFPMSK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H9BrF4O/c1-5-8-3-7(14)4-9(13)11(8)18-10(5)6(2)12(15,16)17/h3-4,6H,1-2H3/t6-/m1/s1.
What are the key properties of 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran?
7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran has a molecular weight of 325.10 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-3-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-1-benzofuran is sourced from PubChem (CID 167238912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).