4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C13H7BrClF3N2S — CID 102832314

IUPAC4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrClF3N2S/c14-10-4-8(21-12(10)15)6-20-11-2-1-7(5-19)3-9(11)13(16,17)18/h1-4,20H,6H2
InChIKeyIWFYSYYTLBLBSY-UHFFFAOYSA-N
MW395.63 g/mol
LogP5.67
Rot. Bonds3

About 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 102832314) has the molecular formula C13H7BrClF3N2S and a molecular weight of 395.63 g/mol. Its IUPAC name is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID102832314
Molecular FormulaC13H7BrClF3N2S
Molecular Weight395.63 g/mol
Exact Mass393.92
IUPAC Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrClF3N2S/c14-10-4-8(21-12(10)15)6-20-11-2-1-7(5-19)3-9(11)13(16,17)18/h1-4,20H,6H2
InChIKeyIWFYSYYTLBLBSY-UHFFFAOYSA-N
XLogP5.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 102832314) is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2cc(Br)c(Cl)s2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is IWFYSYYTLBLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N2S/c14-10-4-8(21-12(10)15)6-20-11-2-1-7(5-19)3-9(11)13(16,17)18/h1-4,20H,6H2.
What are the key properties of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 395.63 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102832314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).