N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

C12H13F2N3 — CID 103854966

IUPACN-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCC(NCc1cc(F)ccc1F)c1cn[nH]c1
InChIInChI=1S/C12H13F2N3/c1-8(10-6-16-17-7-10)15-5-9-4-11(13)2-3-12(9)14/h2-4,6-8,15H,5H2,1H3,(H,16,17)
InChIKeyYJCYEBZBSCGMPY-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.54
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (PubChem CID 103854966) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
PubChem CID103854966
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC NameN-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCC(NCc1cc(F)ccc1F)c1cn[nH]c1
InChIInChI=1S/C12H13F2N3/c1-8(10-6-16-17-7-10)15-5-9-4-11(13)2-3-12(9)14/h2-4,6-8,15H,5H2,1H3,(H,16,17)
InChIKeyYJCYEBZBSCGMPY-UHFFFAOYSA-N
XLogP2.54
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43680952
1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 113339143
2-(2,4-difluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856634
N-[(2,5-difluorophenyl)methyl]-1-(4-propylphenyl)ethanamine
CID 62048772
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026
N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 63793388
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 102615832
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854906
(1S)-1-(3-bromophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 81381728
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103854969

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (CID 103854966) is N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is CC(NCc1cc(F)ccc1F)c1cn[nH]c1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is YJCYEBZBSCGMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-8(10-6-16-17-7-10)15-5-9-4-11(13)2-3-12(9)14/h2-4,6-8,15H,5H2,1H3,(H,16,17).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 237.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 103854966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).