2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid

C12H13F2N3O4 — CID 139389840

IUPAC2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1C(F)F
InChIInChI=1S/C12H13F2N3O4/c13-11(14)10-7-15(5-6-16(10)12(18)19)8-1-3-9(4-2-8)17(20)21/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyUGSFDWYLRHYHKE-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.03
Rot. Bonds3

About 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid

2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid (PubChem CID 139389840) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
PubChem CID139389840
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1C(F)F
InChIInChI=1S/C12H13F2N3O4/c13-11(14)10-7-15(5-6-16(10)12(18)19)8-1-3-9(4-2-8)17(20)21/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyUGSFDWYLRHYHKE-UHFFFAOYSA-N
XLogP2.03
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.03
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-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 7083797
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
(2S)-4-(4-nitrophenyl)morpholine-2-carboxamide
CID 94375145
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 28947281
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid (CID 139389840) is 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
The InChIKey is UGSFDWYLRHYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c13-11(14)10-7-15(5-6-16(10)12(18)19)8-1-3-9(4-2-8)17(20)21/h1-4,10-11H,5-7H2,(H,18,19).
What are the key properties of 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 139389840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).