N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine

C11H18BrF2N3 — CID 107487497

IUPACN-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCCc1cc(CN(CCBr)CC(F)F)n(C)n1
InChIInChI=1S/C11H18BrF2N3/c1-3-9-6-10(16(2)15-9)7-17(5-4-12)8-11(13)14/h6,11H,3-5,7-8H2,1-2H3
InChIKeyLRBYRCVJAMIOTJ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.44
Rot. Bonds7

About N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine

N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (PubChem CID 107487497) has the molecular formula C11H18BrF2N3 and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
PubChem CID107487497
Molecular FormulaC11H18BrF2N3
Molecular Weight310.19 g/mol
Exact Mass309.07
IUPAC NameN-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCCc1cc(CN(CCBr)CC(F)F)n(C)n1
InChIInChI=1S/C11H18BrF2N3/c1-3-9-6-10(16(2)15-9)7-17(5-4-12)8-11(13)14/h6,11H,3-5,7-8H2,1-2H3
InChIKeyLRBYRCVJAMIOTJ-UHFFFAOYSA-N
XLogP2.44
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.44
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

N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine
CID 107487595
2-[2,2-difluoroethyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]ethanol
CID 107485053
N'-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494848
1-[ethyl-[(3-ethyl-1-methylpyrazol-5-yl)methyl]amino]-2-methylpropan-2-ol
CID 79389742
N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 107487611
N-(2-bromoethyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488604
N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 107487591
1-chloro-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-N-methylpropan-2-amine
CID 104555024
N'-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661679
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258433
methyl 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536442
N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide
CID 80661046

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (CID 107487497) is N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is CCc1cc(CN(CCBr)CC(F)F)n(C)n1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is LRBYRCVJAMIOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF2N3/c1-3-9-6-10(16(2)15-9)7-17(5-4-12)8-11(13)14/h6,11H,3-5,7-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 310.19 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).