1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide

C12H14BrF2N3O — CID 106264875

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2N3O/c13-8-1-2-9(14)7(11(8)15)6-18-4-3-17-5-10(18)12(16)19/h1-2,10,17H,3-6H2,(H2,16,19)
InChIKeyDZFRQISSIGIUMN-UHFFFAOYSA-N
MW334.16 g/mol
LogP0.99
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide

1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide (PubChem CID 106264875) has the molecular formula C12H14BrF2N3O and a molecular weight of 334.16 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide
PubChem CID106264875
Molecular FormulaC12H14BrF2N3O
Molecular Weight334.16 g/mol
Exact Mass333.03
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2N3O/c13-8-1-2-9(14)7(11(8)15)6-18-4-3-17-5-10(18)12(16)19/h1-2,10,17H,3-6H2,(H2,16,19)
InChIKeyDZFRQISSIGIUMN-UHFFFAOYSA-N
XLogP0.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 102877782
1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 115524644
1-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 104792861
1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
CID 15087729
(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide
CID 170281869
1-[(6-methyl-2-pyridinyl)methyl]piperazine-2-carboxamide
CID 79261566
(2R)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 95804026
3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one
CID 106264603
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
(2R)-1-[(2-bromo-6-fluorophenyl)methyl]-2-methylpiperazine
CID 120839244
5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106264888
1-[(5-methyl-3-pyridinyl)methyl]piperazine-2-carboxamide
CID 102877783

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide (CID 106264875) is 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide is NC(=O)C1CNCCN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide?
The InChIKey is DZFRQISSIGIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N3O/c13-8-1-2-9(14)7(11(8)15)6-18-4-3-17-5-10(18)12(16)19/h1-2,10,17H,3-6H2,(H2,16,19).
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide?
1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide has a molecular weight of 334.16 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 106264875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).