2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine

C16H9F7N4 — CID 158363969

IUPAC2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine
SMILESN#Cc1cc(C(F)(F)F)ccc1F.Nc1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C8H3F4N.C8H6F3N3/c9-7-2-1-6(8(10,11)12)3-5(7)4-13;9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H;1-3H,(H3,12,13,14)
InChIKeyGTUMGARTKDPJAO-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.88
Rot. Bonds

About 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine

2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine (PubChem CID 158363969) has the molecular formula C16H9F7N4 and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine.

Molecular Properties

Compound Name2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine
PubChem CID158363969
Molecular FormulaC16H9F7N4
Molecular Weight390.26 g/mol
Exact Mass390.07
IUPAC Name2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine
SMILESN#Cc1cc(C(F)(F)F)ccc1F.Nc1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C8H3F4N.C8H6F3N3/c9-7-2-1-6(8(10,11)12)3-5(7)4-13;9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H;1-3H,(H3,12,13,14)
InChIKeyGTUMGARTKDPJAO-UHFFFAOYSA-N
XLogP4.88
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine?
The IUPAC name of 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine (CID 158363969) is 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine.
What is the SMILES notation for 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine?
The canonical SMILES for 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine is N#Cc1cc(C(F)(F)F)ccc1F.Nc1n[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine?
The InChIKey is GTUMGARTKDPJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4N.C8H6F3N3/c9-7-2-1-6(8(10,11)12)3-5(7)4-13;9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H;1-3H,(H3,12,13,14).
What are the key properties of 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine?
2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine has a molecular weight of 390.26 g/mol, XLogP of 4.88, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(trifluoromethyl)benzonitrile;5-(trifluoromethyl)-1H-indazol-3-amine is sourced from PubChem (CID 158363969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).