N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine

C10H16BrF2N3 — CID 107487595

IUPACN-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine
SMILESCc1cc(CN(CCBr)CC(F)F)n(C)n1
InChIInChI=1S/C10H16BrF2N3/c1-8-5-9(15(2)14-8)6-16(4-3-11)7-10(12)13/h5,10H,3-4,6-7H2,1-2H3
InChIKeyDIURRXNCNXBCQD-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.19
Rot. Bonds6

About N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine

N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine (PubChem CID 107487595) has the molecular formula C10H16BrF2N3 and a molecular weight of 296.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine
PubChem CID107487595
Molecular FormulaC10H16BrF2N3
Molecular Weight296.16 g/mol
Exact Mass295.05
IUPAC NameN-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine
SMILESCc1cc(CN(CCBr)CC(F)F)n(C)n1
InChIInChI=1S/C10H16BrF2N3/c1-8-5-9(15(2)14-8)6-16(4-3-11)7-10(12)13/h5,10H,3-4,6-7H2,1-2H3
InChIKeyDIURRXNCNXBCQD-UHFFFAOYSA-N
XLogP2.19
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-difluoroethyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]ethanol
CID 107485053
N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
CID 107487497
N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 107487611
N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 107487591
N-(2-bromoethyl)-2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 107487560
N-(2-bromoethyl)-N-[(5-bromo-3-pyridinyl)methyl]-2,2-difluoroethanamine
CID 107487738
1-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 113285556
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
5-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]pentan-1-ol
CID 107203759
5-[[1-(bromomethyl)cyclopentyl]methyl]-1,3-dimethylpyrazole
CID 66048250
1-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389441
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]-2,2-difluoroethanamine
CID 107487664

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine (CID 107487595) is N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine is Cc1cc(CN(CCBr)CC(F)F)n(C)n1.
What is the InChIKey of N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is DIURRXNCNXBCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF2N3/c1-8-5-9(15(2)14-8)6-16(4-3-11)7-10(12)13/h5,10H,3-4,6-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine?
N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 296.16 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).