2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile

C10H4F6N4 — CID 139999983

IUPAC2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(C(F)(F)F)c(C(F)(F)F)c1N
InChIInChI=1S/C10H4F6N4/c11-9(12,13)5-3(1-17)7(19)4(2-18)8(20)6(5)10(14,15)16/h19-20H2
InChIKeyRGBLPKIOBQCZGH-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.63
Rot. Bonds

About 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile

2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 139999983) has the molecular formula C10H4F6N4 and a molecular weight of 294.16 g/mol. Its IUPAC name is 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
PubChem CID139999983
Molecular FormulaC10H4F6N4
Molecular Weight294.16 g/mol
Exact Mass294.03
IUPAC Name2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(C(F)(F)F)c(C(F)(F)F)c1N
InChIInChI=1S/C10H4F6N4/c11-9(12,13)5-3(1-17)7(19)4(2-18)8(20)6(5)10(14,15)16/h19-20H2
InChIKeyRGBLPKIOBQCZGH-UHFFFAOYSA-N
XLogP2.63
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 139999966
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
2,5-dibromo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 21459540
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
CID 122237339
5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile
CID 139067327
5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile
CID 15663969
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 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 139999983) is 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is N#Cc1c(N)c(C#N)c(C(F)(F)F)c(C(F)(F)F)c1N.
What is the InChIKey of 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
The InChIKey is RGBLPKIOBQCZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N4/c11-9(12,13)5-3(1-17)7(19)4(2-18)8(20)6(5)10(14,15)16/h19-20H2.
What are the key properties of 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 294.16 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139999983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).