N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine

C13H14BrF2N3O — CID 104953275

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCC(NCc1cc(Br)ccc1OC(F)F)c1cn[nH]c1
InChIInChI=1S/C13H14BrF2N3O/c1-8(10-6-18-19-7-10)17-5-9-4-11(14)2-3-12(9)20-13(15)16/h2-4,6-8,13,17H,5H2,1H3,(H,18,19)
InChIKeyDJPZIFDQSKICAZ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.62
Rot. Bonds6

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine (PubChem CID 104953275) has the molecular formula C13H14BrF2N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
PubChem CID104953275
Molecular FormulaC13H14BrF2N3O
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCC(NCc1cc(Br)ccc1OC(F)F)c1cn[nH]c1
InChIInChI=1S/C13H14BrF2N3O/c1-8(10-6-18-19-7-10)17-5-9-4-11(14)2-3-12(9)20-13(15)16/h2-4,6-8,13,17H,5H2,1H3,(H,18,19)
InChIKeyDJPZIFDQSKICAZ-UHFFFAOYSA-N
XLogP3.62
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43734084
1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 53506834
7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 136543624
5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-amine
CID 130358930
N-[[2-(difluoromethoxy)phenyl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 37803744
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 37804021
1-[2-(difluoromethoxy)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 43435344
N-[[2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine
CID 43539926
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1H-pyrazol-4-amine
CID 43539990
N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine
CID 43540061
1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 43662427
1-[2-(difluoromethoxy)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43725527

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine (CID 104953275) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine is CC(NCc1cc(Br)ccc1OC(F)F)c1cn[nH]c1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is DJPZIFDQSKICAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O/c1-8(10-6-18-19-7-10)17-5-9-4-11(14)2-3-12(9)20-13(15)16/h2-4,6-8,13,17H,5H2,1H3,(H,18,19).
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 346.18 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 104953275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).