1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine

C12H15F2N3O2 — CID 55229458

IUPAC1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C(F)F)CCN1
InChIInChI=1S/C12H15F2N3O2/c1-8-7-16(5-4-15-8)11-3-2-9(17(18)19)6-10(11)12(13)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyWHFWZVUAGKYJQU-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.33
Rot. Bonds3

About 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine

1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine (PubChem CID 55229458) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
PubChem CID55229458
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C(F)F)CCN1
InChIInChI=1S/C12H15F2N3O2/c1-8-7-16(5-4-15-8)11-3-2-9(17(18)19)6-10(11)12(13)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyWHFWZVUAGKYJQU-UHFFFAOYSA-N
XLogP2.33
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
CID 63735308
[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
CID 114399445
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63749008
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156505979
1-(2-tert-butyl-4-nitrophenyl)piperazine
CID 139271864

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine?
The IUPAC name of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine (CID 55229458) is 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine?
The canonical SMILES for 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine is CC1CN(c2ccc([N+](=O)[O-])cc2C(F)F)CCN1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine?
The InChIKey is WHFWZVUAGKYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-8-7-16(5-4-15-8)11-3-2-9(17(18)19)6-10(11)12(13)14/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine?
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine has a molecular weight of 271.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine is sourced from PubChem (CID 55229458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).