N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide

C13H8F3N3O2 — CID 162591677

IUPACN-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide
SMILESC=[N+]([O-])C(=O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C13H8F3N3O2/c1-19(21)12(20)11-6-10(17-7-18-11)8-3-2-4-9(5-8)13(14,15)16/h2-7H,1H2
InChIKeyBHHJFJHONLGKNX-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.51
Rot. Bonds2

About N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide

N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide (PubChem CID 162591677) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide.

Molecular Properties

Compound NameN-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide
PubChem CID162591677
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC NameN-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide
SMILESC=[N+]([O-])C(=O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C13H8F3N3O2/c1-19(21)12(20)11-6-10(17-7-18-11)8-3-2-4-9(5-8)13(14,15)16/h2-7H,1H2
InChIKeyBHHJFJHONLGKNX-UHFFFAOYSA-N
XLogP2.51
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 74237104
5-fluoro-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 133089636
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 175527082
4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine
CID 90433973
3-nitro-2,6-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134618277
4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
CID 66740533
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
trihydroxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90174149
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
5-methyl-4-phenyl-2-[3-(trifluoromethyl)phenyl]pyridine
CID 168821693
5-[3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 20567072

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide?
The IUPAC name of N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide (CID 162591677) is N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide.
What is the SMILES notation for N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide?
The canonical SMILES for N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide is C=[N+]([O-])C(=O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide?
The InChIKey is BHHJFJHONLGKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c1-19(21)12(20)11-6-10(17-7-18-11)8-3-2-4-9(5-8)13(14,15)16/h2-7H,1H2.
What are the key properties of N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide?
N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide has a molecular weight of 295.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide is sourced from PubChem (CID 162591677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).