1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine

C14H16F3N3 — CID 133453652

IUPAC1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC#CCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C14H16F3N3/c1-2-3-6-19-7-9-20(10-8-19)13-11-12(4-5-18-13)14(15,16)17/h1,4-5,11H,3,6-10H2
InChIKeyCKGMRPXWIWRTMX-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.25
Rot. Bonds3

About 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine

1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 133453652) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID133453652
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC#CCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C14H16F3N3/c1-2-3-6-19-7-9-20(10-8-19)13-11-12(4-5-18-13)14(15,16)17/h1,4-5,11H,3,6-10H2
InChIKeyCKGMRPXWIWRTMX-UHFFFAOYSA-N
XLogP2.25
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133369766
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 133453675
4-[4-(trifluoromethyl)-2-pyridinyl]thiomorpholine
CID 121020750
2-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
CID 10293758
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656
2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 80669144
N-[2-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 133358312
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
2-pyridin-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanal
CID 174705787
1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352206
1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 154788164

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 133453652) is 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is C#CCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is CKGMRPXWIWRTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-2-3-6-19-7-9-20(10-8-19)13-11-12(4-5-18-13)14(15,16)17/h1,4-5,11H,3,6-10H2.
What are the key properties of 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 283.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 133453652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).