4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal

C13H17F3N4O — CID 168994512

IUPAC4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESO=CCCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)11-9-17-12(18-10-11)20-6-4-19(5-7-20)3-1-2-8-21/h8-10H,1-7H2
InChIKeyIYFCLGWJKOBCPA-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.60
Rot. Bonds5

About 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal

4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (PubChem CID 168994512) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.

Molecular Properties

Compound Name4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
PubChem CID168994512
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESO=CCCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)11-9-17-12(18-10-11)20-6-4-19(5-7-20)3-1-2-8-21/h8-10H,1-7H2
InChIKeyIYFCLGWJKOBCPA-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The IUPAC name of 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (CID 168994512) is 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.
What is the SMILES notation for 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The canonical SMILES for 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is O=CCCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The InChIKey is IYFCLGWJKOBCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c14-13(15,16)11-9-17-12(18-10-11)20-6-4-19(5-7-20)3-1-2-8-21/h8-10H,1-7H2.
What are the key properties of 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal has a molecular weight of 302.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is sourced from PubChem (CID 168994512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).