1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one

C13H9BrF2OS — CID 114969770

IUPAC1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one
SMILESO=C(Cc1sccc1Br)Cc1c(F)cccc1F
InChIInChI=1S/C13H9BrF2OS/c14-10-4-5-18-13(10)7-8(17)6-9-11(15)2-1-3-12(9)16/h1-5H,6-7H2
InChIKeyXBUJQOUKBOQVFY-UHFFFAOYSA-N
MW331.18 g/mol
LogP4.14
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one

1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one (PubChem CID 114969770) has the molecular formula C13H9BrF2OS and a molecular weight of 331.18 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one
PubChem CID114969770
Molecular FormulaC13H9BrF2OS
Molecular Weight331.18 g/mol
Exact Mass329.95
IUPAC Name1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one
SMILESO=C(Cc1sccc1Br)Cc1c(F)cccc1F
InChIInChI=1S/C13H9BrF2OS/c14-10-4-5-18-13(10)7-8(17)6-9-11(15)2-1-3-12(9)16/h1-5H,6-7H2
InChIKeyXBUJQOUKBOQVFY-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromothiophen-2-yl)-1-(2,3-difluorophenyl)ethanone
CID 114969747
1-(2-bromophenyl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 62828798
1-(3-bromothiophen-2-yl)-3-naphthalen-1-ylpropan-2-one
CID 105092784
1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954901
2-(3-bromothiophen-2-yl)-1-(2,4,6-trifluorophenyl)ethanone
CID 114969743
1-(3-bromo-4-fluorophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 82808650
1-(3-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146926
5-chloro-1-(2,6-difluorophenyl)pentan-2-one
CID 114931358
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
1-(3-bromo-2-methylphenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 114969803
1-(azetidin-3-yl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 116582373
5-amino-1-(3-bromothiophen-2-yl)-5-phenylpentan-2-one
CID 116570893

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one (CID 114969770) is 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one is O=C(Cc1sccc1Br)Cc1c(F)cccc1F.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
The InChIKey is XBUJQOUKBOQVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2OS/c14-10-4-5-18-13(10)7-8(17)6-9-11(15)2-1-3-12(9)16/h1-5H,6-7H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one has a molecular weight of 331.18 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one is sourced from PubChem (CID 114969770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).