4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile

C12H8BrFN2S — CID 78916140

IUPAC4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2sccc2Br)c(F)c1
InChIInChI=1S/C12H8BrFN2S/c13-9-3-4-17-12(9)7-16-11-2-1-8(6-15)5-10(11)14/h1-5,16H,7H2
InChIKeyWQUSRAKRANMOCO-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.13
Rot. Bonds3

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

4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile (PubChem CID 78916140) has the molecular formula C12H8BrFN2S and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
PubChem CID78916140
Molecular FormulaC12H8BrFN2S
Molecular Weight311.18 g/mol
Exact Mass309.96
IUPAC Name4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2sccc2Br)c(F)c1
InChIInChI=1S/C12H8BrFN2S/c13-9-3-4-17-12(9)7-16-11-2-1-8(6-15)5-10(11)14/h1-5,16H,7H2
InChIKeyWQUSRAKRANMOCO-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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile (CID 78916140) is 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile is N#Cc1ccc(NCc2sccc2Br)c(F)c1.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
The InChIKey is WQUSRAKRANMOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2S/c13-9-3-4-17-12(9)7-16-11-2-1-8(6-15)5-10(11)14/h1-5,16H,7H2.
What are the key properties of 4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
4-[(3-bromothiophen-2-yl)methylamino]-3-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-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 78916140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).