4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine

C12H8ClF3N2 — CID 55114299

IUPAC4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1cccc(-c2nccc(CCl)n2)c1
InChIInChI=1S/C12H8ClF3N2/c13-7-10-4-5-17-11(18-10)8-2-1-3-9(6-8)12(14,15)16/h1-6H,7H2
InChIKeyBBGNUAXQCWCIRJ-UHFFFAOYSA-N
MW272.66 g/mol
LogP3.90
Rot. Bonds2

About 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine

4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 55114299) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID55114299
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1cccc(-c2nccc(CCl)n2)c1
InChIInChI=1S/C12H8ClF3N2/c13-7-10-4-5-17-11(18-10)8-2-1-3-9(6-8)12(14,15)16/h1-6H,7H2
InChIKeyBBGNUAXQCWCIRJ-UHFFFAOYSA-N
XLogP3.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-(3-chlorophenyl)pyrimidine
CID 62747062
4-(chloromethyl)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]pyridine
CID 165342868
2-(chloromethyl)-4-(trifluoromethyl)pyridine;hydrochloride
CID 121232314
[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 50961962
2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 57468773
6-ethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 62192267
4-methyl-2-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
CID 14281179
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine
CID 103399713
2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethanol
CID 141113158
2-(3-chlorophenyl)-4-(trifluoromethyl)pyrimidine
CID 141428073
[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;dihydrochloride
CID 171365585

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine (CID 55114299) is 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine is FC(F)(F)c1cccc(-c2nccc(CCl)n2)c1.
What is the InChIKey of 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is BBGNUAXQCWCIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-7-10-4-5-17-11(18-10)8-2-1-3-9(6-8)12(14,15)16/h1-6H,7H2.
What are the key properties of 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine?
4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 272.66 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 55114299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).