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

C9H4F4N4 — CID 10014687

IUPAC3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(N)c(N)c(F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C9H4F4N4/c10-6-5(9(11,12)13)3(1-14)4(2-15)7(16)8(6)17/h16-17H2
InChIKeyLYPQPOVGAQLZOU-UHFFFAOYSA-N
MW244.15 g/mol
LogP1.75
Rot. Bonds

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

3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile (PubChem CID 10014687) has the molecular formula C9H4F4N4 and a molecular weight of 244.15 g/mol. Its IUPAC name is 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
PubChem CID10014687
Molecular FormulaC9H4F4N4
Molecular Weight244.15 g/mol
Exact Mass244.04
IUPAC Name3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(N)c(N)c(F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C9H4F4N4/c10-6-5(9(11,12)13)3(1-14)4(2-15)7(16)8(6)17/h16-17H2
InChIKeyLYPQPOVGAQLZOU-UHFFFAOYSA-N
XLogP1.75
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 51.75
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
2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 139999983
5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile
CID 139067327
3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile
CID 139951157
5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile
CID 22618525
3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile
CID 11420635
5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 167515077
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile
CID 15663969
3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
CID 131335396
4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158450436
4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
CID 174341924

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile (CID 10014687) is 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile is N#Cc1c(N)c(N)c(F)c(C(F)(F)F)c1C#N.
What is the InChIKey of 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The InChIKey is LYPQPOVGAQLZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4N4/c10-6-5(9(11,12)13)3(1-14)4(2-15)7(16)8(6)17/h16-17H2.
What are the key properties of 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile?
3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile has a molecular weight of 244.15 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 10014687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).