3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile

C17H8F6N4S — CID 158546084

IUPAC3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(N)c1.N#Cc1ccc(C(F)(F)F)c(N=C=S)c1
InChIInChI=1S/C9H3F3N2S.C8H5F3N2/c10-9(11,12)7-2-1-6(4-13)3-8(7)14-5-15;9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-3H;1-3H,13H2
InChIKeyHPCZNFIMTOQGBH-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.47
Rot. Bonds1

About 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile

3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile (PubChem CID 158546084) has the molecular formula C17H8F6N4S and a molecular weight of 414.33 g/mol. Its IUPAC name is 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile
PubChem CID158546084
Molecular FormulaC17H8F6N4S
Molecular Weight414.33 g/mol
Exact Mass414.04
IUPAC Name3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(N)c1.N#Cc1ccc(C(F)(F)F)c(N=C=S)c1
InChIInChI=1S/C9H3F3N2S.C8H5F3N2/c10-9(11,12)7-2-1-6(4-13)3-8(7)14-5-15;9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-3H;1-3H,13H2
InChIKeyHPCZNFIMTOQGBH-UHFFFAOYSA-N
XLogP5.47
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
4-amino-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 118844697
5-amino-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 103469823
4-isothiocyanato-3-(trifluoromethyl)phenol
CID 170457991
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 61388483
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
CID 115467627
4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 104712583
3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile
CID 166716771

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile (CID 158546084) is 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(N)c1.N#Cc1ccc(C(F)(F)F)c(N=C=S)c1.
What is the InChIKey of 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile?
The InChIKey is HPCZNFIMTOQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2S.C8H5F3N2/c10-9(11,12)7-2-1-6(4-13)3-8(7)14-5-15;9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-3H;1-3H,13H2.
What are the key properties of 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile?
3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile has a molecular weight of 414.33 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(trifluoromethyl)benzonitrile;3-isothiocyanato-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158546084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).