2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

C12H15BrF3N3 — CID 106838677

IUPAC2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC(Br)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15BrF3N3/c1-8(13)9-3-6-19(7-4-9)11-17-5-2-10(18-11)12(14,15)16/h2,5,8-9H,3-4,6-7H2,1H3
InChIKeyODNIIWURTGJXEN-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.50
Rot. Bonds2

About 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 106838677) has the molecular formula C12H15BrF3N3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID106838677
Molecular FormulaC12H15BrF3N3
Molecular Weight338.17 g/mol
Exact Mass337.04
IUPAC Name2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC(Br)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15BrF3N3/c1-8(13)9-3-6-19(7-4-9)11-17-5-2-10(18-11)12(14,15)16/h2,5,8-9H,3-4,6-7H2,1H3
InChIKeyODNIIWURTGJXEN-UHFFFAOYSA-N
XLogP3.50
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 10750222
9-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
CID 97393770
9-Propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
CID 97408789
1-(4-Trifluoromethylpyrimidin-2-yl)piperidin-4-ylamine
CID 2796122
1-{1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}propan-1-one
CID 56593014
2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133907881
N-(cyclohexylmethyl)-N-cyclopropyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 52680351
1,4-Dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
CID 56747268
3-(Ethyl(4-(trifluoromethyl)pyrimidin-2-yl)amino)-2-methylpropanenitrile
CID 64586626
2-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 138019297
2-(3-Piperidin-4-ylpropyl)-4-(trifluoromethyl)pyrimidine
CID 18187469
2-Propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 18342611

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 106838677) is 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is CC(Br)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is ODNIIWURTGJXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3/c1-8(13)9-3-6-19(7-4-9)11-17-5-2-10(18-11)12(14,15)16/h2,5,8-9H,3-4,6-7H2,1H3.
What are the key properties of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 338.17 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106838677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).