1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine

C14H19F2N3O2 — CID 166090592

IUPAC1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)F)CC1
InChIInChI=1S/C14H19F2N3O2/c1-2-17-5-7-18(8-6-17)10-11-3-4-12(19(20)21)9-13(11)14(15)16/h3-4,9,14H,2,5-8,10H2,1H3
InChIKeyRTOMMRHWUGUCQG-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.67
Rot. Bonds5

About 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine

1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine (PubChem CID 166090592) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine
PubChem CID166090592
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)F)CC1
InChIInChI=1S/C14H19F2N3O2/c1-2-17-5-7-18(8-6-17)10-11-3-4-12(19(20)21)9-13(11)14(15)16/h3-4,9,14H,2,5-8,10H2,1H3
InChIKeyRTOMMRHWUGUCQG-UHFFFAOYSA-N
XLogP2.67
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.67
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'}

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Related Compounds

1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
CID 55260231
1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene
CID 118842442
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine (CID 166090592) is 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine is CCN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)F)CC1.
What is the InChIKey of 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine?
The InChIKey is RTOMMRHWUGUCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-2-17-5-7-18(8-6-17)10-11-3-4-12(19(20)21)9-13(11)14(15)16/h3-4,9,14H,2,5-8,10H2,1H3.
What are the key properties of 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine?
1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine has a molecular weight of 299.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine is sourced from PubChem (CID 166090592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).