[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine

C13H8F7N3 — CID 175990433

IUPAC[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c(-c2nccc(C(F)(F)F)n2)c1F
InChIInChI=1S/C13H8F7N3/c14-10-6(5-21)1-2-7(12(15,16)17)9(10)11-22-4-3-8(23-11)13(18,19)20/h1-4H,5,21H2
InChIKeyDFKRGGAUQKNGAP-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.78
Rot. Bonds2

About [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine

[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine (PubChem CID 175990433) has the molecular formula C13H8F7N3 and a molecular weight of 339.21 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine
PubChem CID175990433
Molecular FormulaC13H8F7N3
Molecular Weight339.21 g/mol
Exact Mass339.06
IUPAC Name[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c(-c2nccc(C(F)(F)F)n2)c1F
InChIInChI=1S/C13H8F7N3/c14-10-6(5-21)1-2-7(12(15,16)17)9(10)11-22-4-3-8(23-11)13(18,19)20/h1-4H,5,21H2
InChIKeyDFKRGGAUQKNGAP-UHFFFAOYSA-N
XLogP3.78
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine?
The IUPAC name of [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine (CID 175990433) is [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine.
What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine?
The canonical SMILES for [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine is NCc1ccc(C(F)(F)F)c(-c2nccc(C(F)(F)F)n2)c1F.
What is the InChIKey of [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine?
The InChIKey is DFKRGGAUQKNGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F7N3/c14-10-6(5-21)1-2-7(12(15,16)17)9(10)11-22-4-3-8(23-11)13(18,19)20/h1-4H,5,21H2.
What are the key properties of [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine?
[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine has a molecular weight of 339.21 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine is sourced from PubChem (CID 175990433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).