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

C14H10BrF3N2S — CID 102837222

IUPAC2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCc1sc(CNc2ccc(C(F)(F)F)cc2C#N)cc1Br
InChIInChI=1S/C14H10BrF3N2S/c1-8-12(15)5-11(21-8)7-20-13-3-2-10(14(16,17)18)4-9(13)6-19/h2-5,20H,7H2,1H3
InChIKeyXJFIQXVUAKYYLJ-UHFFFAOYSA-N
MW375.21 g/mol
LogP5.32
Rot. Bonds3

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

2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 102837222) has the molecular formula C14H10BrF3N2S and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID102837222
Molecular FormulaC14H10BrF3N2S
Molecular Weight375.21 g/mol
Exact Mass373.97
IUPAC Name2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCc1sc(CNc2ccc(C(F)(F)F)cc2C#N)cc1Br
InChIInChI=1S/C14H10BrF3N2S/c1-8-12(15)5-11(21-8)7-20-13-3-2-10(14(16,17)18)4-9(13)6-19/h2-5,20H,7H2,1H3
InChIKeyXJFIQXVUAKYYLJ-UHFFFAOYSA-N
XLogP5.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.21
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004
2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556056
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 107143469
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 102837817
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 102837222) is 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is Cc1sc(CNc2ccc(C(F)(F)F)cc2C#N)cc1Br.
What is the InChIKey of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is XJFIQXVUAKYYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2S/c1-8-12(15)5-11(21-8)7-20-13-3-2-10(14(16,17)18)4-9(13)6-19/h2-5,20H,7H2,1H3.
What are the key properties of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 375.21 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102837222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).