3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

C13H6BrF2NOS — CID 114021353

IUPAC3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1csc(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C13H6BrF2NOS/c14-12-3-8(6-19-12)13(18)11(5-17)7-1-9(15)4-10(16)2-7/h1-4,6,11H
InChIKeyMWHOZFGVKVSULV-UHFFFAOYSA-N
MW342.16 g/mol
LogP4.28
Rot. Bonds3

About 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 114021353) has the molecular formula C13H6BrF2NOS and a molecular weight of 342.16 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID114021353
Molecular FormulaC13H6BrF2NOS
Molecular Weight342.16 g/mol
Exact Mass340.93
IUPAC Name3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1csc(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C13H6BrF2NOS/c14-12-3-8(6-19-12)13(18)11(5-17)7-1-9(15)4-10(16)2-7/h1-4,6,11H
InChIKeyMWHOZFGVKVSULV-UHFFFAOYSA-N
XLogP4.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955663
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 107962546
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693426
3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 107962458
2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile
CID 114031136
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662
5-bromo-N-(3,5-difluorophenyl)thiophene-3-carboxamide
CID 39642819
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
3-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (CID 114021353) is 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1csc(Br)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is MWHOZFGVKVSULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2NOS/c14-12-3-8(6-19-12)13(18)11(5-17)7-1-9(15)4-10(16)2-7/h1-4,6,11H.
What are the key properties of 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 342.16 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 114021353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).