1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine

C14H16F5N3O2 — CID 22249267

IUPAC1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F5N3O2/c1-20-4-6-21(7-5-20)9-10-8-11(22(23)24)2-3-12(10)13(15,16)14(17,18)19/h2-3,8H,4-7,9H2,1H3
InChIKeyUYRKJZKJTUDTIP-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.00
Rot. Bonds4

About 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine

1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine (PubChem CID 22249267) has the molecular formula C14H16F5N3O2 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
PubChem CID22249267
Molecular FormulaC14H16F5N3O2
Molecular Weight353.29 g/mol
Exact Mass353.12
IUPAC Name1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F5N3O2/c1-20-4-6-21(7-5-20)9-10-8-11(22(23)24)2-3-12(10)13(15,16)14(17,18)19/h2-3,8H,4-7,9H2,1H3
InChIKeyUYRKJZKJTUDTIP-UHFFFAOYSA-N
XLogP3.00
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404239
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
CID 10587102
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
CID 87784069
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine;4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 87960527
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine (CID 22249267) is 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine is CN1CCN(Cc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine?
The InChIKey is UYRKJZKJTUDTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N3O2/c1-20-4-6-21(7-5-20)9-10-8-11(22(23)24)2-3-12(10)13(15,16)14(17,18)19/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine?
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine has a molecular weight of 353.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 22249267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).