2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile

C12H8BrClN2S — CID 43681682

IUPAC2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1csc(Br)c1
InChIInChI=1S/C12H8BrClN2S/c13-12-3-8(7-17-12)6-16-11-4-10(14)2-1-9(11)5-15/h1-4,7,16H,6H2
InChIKeyHTNAHBZFBPOOHF-UHFFFAOYSA-N
MW327.63 g/mol
LogP4.65
Rot. Bonds3

About 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile

2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile (PubChem CID 43681682) has the molecular formula C12H8BrClN2S and a molecular weight of 327.63 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
PubChem CID43681682
Molecular FormulaC12H8BrClN2S
Molecular Weight327.63 g/mol
Exact Mass325.93
IUPAC Name2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1csc(Br)c1
InChIInChI=1S/C12H8BrClN2S/c13-12-3-8(7-17-12)6-16-11-4-10(14)2-1-9(11)5-15/h1-4,7,16H,6H2
InChIKeyHTNAHBZFBPOOHF-UHFFFAOYSA-N
XLogP4.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
CID 43681526
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084238
4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 63083815
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 43681437
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780519
4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzonitrile
CID 60780223
4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43780525

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile (CID 43681682) is 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1NCc1csc(Br)c1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile?
The InChIKey is HTNAHBZFBPOOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2S/c13-12-3-8(7-17-12)6-16-11-4-10(14)2-1-9(11)5-15/h1-4,7,16H,6H2.
What are the key properties of 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile?
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile has a molecular weight of 327.63 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile is sourced from PubChem (CID 43681682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).