7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

C14H9ClF3N3 — CID 86267274

IUPAC7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cn(Cc2ccccc2)c2ncnc(Cl)c12
InChIInChI=1S/C14H9ClF3N3/c15-12-11-10(14(16,17)18)7-21(13(11)20-8-19-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyZOZJDPQBHLVPFS-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.15
Rot. Bonds2

About 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 86267274) has the molecular formula C14H9ClF3N3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
PubChem CID86267274
Molecular FormulaC14H9ClF3N3
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cn(Cc2ccccc2)c2ncnc(Cl)c12
InChIInChI=1S/C14H9ClF3N3/c15-12-11-10(14(16,17)18)7-21(13(11)20-8-19-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyZOZJDPQBHLVPFS-UHFFFAOYSA-N
XLogP4.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (CID 86267274) is 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is FC(F)(F)c1cn(Cc2ccccc2)c2ncnc(Cl)c12.
What is the InChIKey of 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is ZOZJDPQBHLVPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3/c15-12-11-10(14(16,17)18)7-21(13(11)20-8-19-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 311.69 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 86267274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).