2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

C12H16ClF3N4 — CID 141181343

IUPAC2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCN(CCCCl)CC2)n1
InChIInChI=1S/C12H16ClF3N4/c13-3-1-5-19-6-8-20(9-7-19)11-17-4-2-10(18-11)12(14,15)16/h2,4H,1,3,5-9H2
InChIKeyNRVAACVNFYUKDS-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.25
Rot. Bonds4

About 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 141181343) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID141181343
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCN(CCCCl)CC2)n1
InChIInChI=1S/C12H16ClF3N4/c13-3-1-5-19-6-8-20(9-7-19)11-17-4-2-10(18-11)12(14,15)16/h2,4H,1,3,5-9H2
InChIKeyNRVAACVNFYUKDS-UHFFFAOYSA-N
XLogP2.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 141181343) is 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(N2CCN(CCCCl)CC2)n1.
What is the InChIKey of 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is NRVAACVNFYUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c13-3-1-5-19-6-8-20(9-7-19)11-17-4-2-10(18-11)12(14,15)16/h2,4H,1,3,5-9H2.
What are the key properties of 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 308.74 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 141181343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).