N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline

C15H11F8N3 — CID 15526289

IUPACN,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline
SMILESCN(C)c1ccc(-c2nc(C(F)(F)F)cc(C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H11F8N3/c1-26(2)9-5-3-8(4-6-9)12-24-10(13(16,17)15(21,22)23)7-11(25-12)14(18,19)20/h3-7H,1-2H3
InChIKeyWBFIJOBLRGJXMI-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.88
Rot. Bonds3

About N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline

N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline (PubChem CID 15526289) has the molecular formula C15H11F8N3 and a molecular weight of 385.26 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline
PubChem CID15526289
Molecular FormulaC15H11F8N3
Molecular Weight385.26 g/mol
Exact Mass385.08
IUPAC NameN,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline
SMILESCN(C)c1ccc(-c2nc(C(F)(F)F)cc(C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H11F8N3/c1-26(2)9-5-3-8(4-6-9)12-24-10(13(16,17)15(21,22)23)7-11(25-12)14(18,19)20/h3-7H,1-2H3
InChIKeyWBFIJOBLRGJXMI-UHFFFAOYSA-N
XLogP4.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline (CID 15526289) is N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline is CN(C)c1ccc(-c2nc(C(F)(F)F)cc(C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline?
The InChIKey is WBFIJOBLRGJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F8N3/c1-26(2)9-5-3-8(4-6-9)12-24-10(13(16,17)15(21,22)23)7-11(25-12)14(18,19)20/h3-7H,1-2H3.
What are the key properties of N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline?
N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline has a molecular weight of 385.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 15526289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).