2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C13H8BrF3N2O — CID 115911004

IUPAC2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(Br)o1
InChIInChI=1S/C13H8BrF3N2O/c14-12-4-2-10(20-12)7-19-11-3-1-9(13(15,16)17)5-8(11)6-18/h1-5,19H,7H2
InChIKeyOKTDEDMJBXEXJN-UHFFFAOYSA-N
MW345.12 g/mol
LogP4.54
Rot. Bonds3

About 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115911004) has the molecular formula C13H8BrF3N2O and a molecular weight of 345.12 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID115911004
Molecular FormulaC13H8BrF3N2O
Molecular Weight345.12 g/mol
Exact Mass343.98
IUPAC Name2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(Br)o1
InChIInChI=1S/C13H8BrF3N2O/c14-12-4-2-10(20-12)7-19-11-3-1-9(13(15,16)17)5-8(11)6-18/h1-5,19H,7H2
InChIKeyOKTDEDMJBXEXJN-UHFFFAOYSA-N
XLogP4.54
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 28543316
2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
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-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 28534147
5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile
CID 82708078
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 115911004) is 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCc1ccc(Br)o1.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is OKTDEDMJBXEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O/c14-12-4-2-10(20-12)7-19-11-3-1-9(13(15,16)17)5-8(11)6-18/h1-5,19H,7H2.
What are the key properties of 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 345.12 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115911004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).