3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile

C11H2F9N3 — CID 139999966

IUPAC3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(N)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H2F9N3/c12-9(13,14)5-3(1-21)4(2-22)8(23)7(11(18,19)20)6(5)10(15,16)17/h23H2
InChIKeyIBPBEIXRGIXVDK-UHFFFAOYSA-N
MW347.14 g/mol
LogP4.07
Rot. Bonds

About 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile

3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile (PubChem CID 139999966) has the molecular formula C11H2F9N3 and a molecular weight of 347.14 g/mol. Its IUPAC name is 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile
PubChem CID139999966
Molecular FormulaC11H2F9N3
Molecular Weight347.14 g/mol
Exact Mass347.01
IUPAC Name3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(N)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H2F9N3/c12-9(13,14)5-3(1-21)4(2-22)8(23)7(11(18,19)20)6(5)10(15,16)17/h23H2
InChIKeyIBPBEIXRGIXVDK-UHFFFAOYSA-N
XLogP4.07
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 139999983
3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 10014687
4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
CID 174341924
5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 167515077
6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile
CID 15663969
5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile
CID 139067327
2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 21459540
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
CID 122237339
5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile
CID 22618525
3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
CID 131335396
3-cyano-4-fluoro-2-(trifluoromethyl)benzamide
CID 171015989

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile (CID 139999966) is 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile is N#Cc1c(N)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C#N.
What is the InChIKey of 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile?
The InChIKey is IBPBEIXRGIXVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F9N3/c12-9(13,14)5-3(1-21)4(2-22)8(23)7(11(18,19)20)6(5)10(15,16)17/h23H2.
What are the key properties of 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile?
3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile has a molecular weight of 347.14 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139999966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).