4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile

C15H11ClF3N3 — CID 46882096

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C15H11ClF3N3/c1-2-3-10-7-13(22-14(8-20)21-10)9-4-5-12(16)11(6-9)15(17,18)19/h4-7H,2-3H2,1H3
InChIKeyAKJKYYDGUADZBI-UHFFFAOYSA-N
MW325.72 g/mol
LogP4.64
Rot. Bonds3

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile

4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile (PubChem CID 46882096) has the molecular formula C15H11ClF3N3 and a molecular weight of 325.72 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile
PubChem CID46882096
Molecular FormulaC15H11ClF3N3
Molecular Weight325.72 g/mol
Exact Mass325.06
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C15H11ClF3N3/c1-2-3-10-7-13(22-14(8-20)21-10)9-4-5-12(16)11(6-9)15(17,18)19/h4-7H,2-3H2,1H3
InChIKeyAKJKYYDGUADZBI-UHFFFAOYSA-N
XLogP4.64
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile (CID 46882096) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile is CCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile?
The InChIKey is AKJKYYDGUADZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3/c1-2-3-10-7-13(22-14(8-20)21-10)9-4-5-12(16)11(6-9)15(17,18)19/h4-7H,2-3H2,1H3.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile?
4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile has a molecular weight of 325.72 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-propylpyrimidine-2-carbonitrile is sourced from PubChem (CID 46882096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).