2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

C15H14F3N5O2 — CID 4811422

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)11-2-3-12(13(10-11)23(24)25)21-6-8-22(9-7-21)14-19-4-1-5-20-14/h1-5,10H,6-9H2
InChIKeyMLRPCMMCTVJKRW-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.73
Rot. Bonds3

About 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (PubChem CID 4811422) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
PubChem CID4811422
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)11-2-3-12(13(10-11)23(24)25)21-6-8-22(9-7-21)14-19-4-1-5-20-14/h1-5,10H,6-9H2
InChIKeyMLRPCMMCTVJKRW-UHFFFAOYSA-N
XLogP2.73
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55705510
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (CID 4811422) is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The InChIKey is MLRPCMMCTVJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c16-15(17,18)11-2-3-12(13(10-11)23(24)25)21-6-8-22(9-7-21)14-19-4-1-5-20-14/h1-5,10H,6-9H2.
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine has a molecular weight of 353.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 4811422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).