4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile

C12H8BrFN2S — CID 113295715

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)cs2)cc1F
InChIInChI=1S/C12H8BrFN2S/c13-9-3-11(17-7-9)6-16-10-2-1-8(5-15)12(14)4-10/h1-4,7,16H,6H2
InChIKeyYLPMCSCDUMZMGO-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.13
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile

4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile (PubChem CID 113295715) has the molecular formula C12H8BrFN2S and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
PubChem CID113295715
Molecular FormulaC12H8BrFN2S
Molecular Weight311.18 g/mol
Exact Mass309.96
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)cs2)cc1F
InChIInChI=1S/C12H8BrFN2S/c13-9-3-11(17-7-9)6-16-10-2-1-8(5-15)12(14)4-10/h1-4,7,16H,6H2
InChIKeyYLPMCSCDUMZMGO-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 63902497
4-[(4-bromophenyl)methylamino]-2-fluorobenzonitrile
CID 115367079
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-[(4-chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 79427933
N-[5-[(4-bromothiophen-2-yl)methylamino]-2-fluorophenyl]acetamide
CID 54862670
4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 115367671
N-[(4-bromothiophen-2-yl)methyl]naphthalen-2-amine
CID 43680355
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 104775781

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile (CID 113295715) is 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile is N#Cc1ccc(NCc2cc(Br)cs2)cc1F.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The InChIKey is YLPMCSCDUMZMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2S/c13-9-3-11(17-7-9)6-16-10-2-1-8(5-15)12(14)4-10/h1-4,7,16H,6H2.
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile has a molecular weight of 311.18 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 113295715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).