4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline

C14H20F2N4O2 — CID 84593954

IUPAC4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN2CCN(CC(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20F2N4O2/c1-17-12-3-2-11(8-13(12)20(21)22)9-18-4-6-19(7-5-18)10-14(15)16/h2-3,8,14,17H,4-7,9-10H2,1H3
InChIKeyQRDUWQAMANHGOZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.02
Rot. Bonds6

About 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline

4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline (PubChem CID 84593954) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
PubChem CID84593954
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN2CCN(CC(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20F2N4O2/c1-17-12-3-2-11(8-13(12)20(21)22)9-18-4-6-19(7-5-18)10-14(15)16/h2-3,8,14,17H,4-7,9-10H2,1H3
InChIKeyQRDUWQAMANHGOZ-UHFFFAOYSA-N
XLogP2.02
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 166400942
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63633903
1-methyl-3-[[4-(methylamino)-3-nitrophenyl]methyl]imidazolidin-2-one
CID 62492393
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
[2-nitro-4-(thiomorpholin-4-ylmethyl)phenyl]hydrazine
CID 62245555
N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 62194898
N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182937

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline (CID 84593954) is 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline is CNc1ccc(CN2CCN(CC(F)F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
The InChIKey is QRDUWQAMANHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-17-12-3-2-11(8-13(12)20(21)22)9-18-4-6-19(7-5-18)10-14(15)16/h2-3,8,14,17H,4-7,9-10H2,1H3.
What are the key properties of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline?
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline has a molecular weight of 314.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 84593954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).