N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine

C11H18BrF2N3 — CID 107487591

IUPACN-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
SMILESCC(C)n1ccc(CN(CCBr)CC(F)F)n1
InChIInChI=1S/C11H18BrF2N3/c1-9(2)17-5-3-10(15-17)7-16(6-4-12)8-11(13)14/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyPCPQJMARGNQBBD-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.93
Rot. Bonds7

About N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine

N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine (PubChem CID 107487591) has the molecular formula C11H18BrF2N3 and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
PubChem CID107487591
Molecular FormulaC11H18BrF2N3
Molecular Weight310.19 g/mol
Exact Mass309.07
IUPAC NameN-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
SMILESCC(C)n1ccc(CN(CCBr)CC(F)F)n1
InChIInChI=1S/C11H18BrF2N3/c1-9(2)17-5-3-10(15-17)7-16(6-4-12)8-11(13)14/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyPCPQJMARGNQBBD-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 107487611
N-(2-bromoethyl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
CID 107487497
N'-(2-methoxyethyl)-N'-[(1-propan-2-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 113468470
1-N,4-dimethyl-1-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentane-1,3-diamine
CID 81490431
N-(2-bromoethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2-difluoroethanamine
CID 107487595
2-[2,2-difluoroethyl-[(1-phenylpyrazol-3-yl)methyl]amino]ethanol
CID 107485726
2-N,2-dimethyl-2-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 64773049
N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107487525
2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 64801718
2-N-methyl-2-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 115741469
3-methyl-4-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64772656
2-[pentan-3-yl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]ethanol
CID 64773175

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine (CID 107487591) is N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine is CC(C)n1ccc(CN(CCBr)CC(F)F)n1.
What is the InChIKey of N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is PCPQJMARGNQBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF2N3/c1-9(2)17-5-3-10(15-17)7-16(6-4-12)8-11(13)14/h3,5,9,11H,4,6-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine?
N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 310.19 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2-difluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 107487591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).