5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine

C15H13F3N4O2 — CID 151997556

IUPAC5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cnc(N2CCC(c3ccc(C(F)(F)F)cc3)C2)nc1
InChIInChI=1S/C15H13F3N4O2/c16-15(17,18)12-3-1-10(2-4-12)11-5-6-21(9-11)14-19-7-13(8-20-14)22(23)24/h1-4,7-8,11H,5-6,9H2
InChIKeyUFZQAGUHCYHAHH-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.40
Rot. Bonds3

About 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine

5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine (PubChem CID 151997556) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
PubChem CID151997556
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cnc(N2CCC(c3ccc(C(F)(F)F)cc3)C2)nc1
InChIInChI=1S/C15H13F3N4O2/c16-15(17,18)12-3-1-10(2-4-12)11-5-6-21(9-11)14-19-7-13(8-20-14)22(23)24/h1-4,7-8,11H,5-6,9H2
InChIKeyUFZQAGUHCYHAHH-UHFFFAOYSA-N
XLogP3.40
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine (CID 151997556) is 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine is O=[N+]([O-])c1cnc(N2CCC(c3ccc(C(F)(F)F)cc3)C2)nc1.
What is the InChIKey of 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?
The InChIKey is UFZQAGUHCYHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c16-15(17,18)12-3-1-10(2-4-12)11-5-6-21(9-11)14-19-7-13(8-20-14)22(23)24/h1-4,7-8,11H,5-6,9H2.
What are the key properties of 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?
5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 338.29 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 151997556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).