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

C12H13F2N3 — CID 62223624

IUPACN-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1F)c1ccn[nH]1
InChIInChI=1S/C12H13F2N3/c1-8(12-4-5-16-17-12)15-7-9-2-3-10(13)6-11(9)14/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeySYBULLORLJISPL-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.54
Rot. Bonds4

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

N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine (PubChem CID 62223624) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine
PubChem CID62223624
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1F)c1ccn[nH]1
InChIInChI=1S/C12H13F2N3/c1-8(12-4-5-16-17-12)15-7-9-2-3-10(13)6-11(9)14/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeySYBULLORLJISPL-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-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
2,5-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972171
N-[(2,4-difluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221166
(1S)-N-benzyl-1-(1H-pyrazol-5-yl)ethanamine
CID 93389562
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 43728649
N-[(2,4-difluorophenyl)methyl]pentan-2-amine
CID 43177713
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
N-[(2,4-difluorophenyl)methyl]-1-(4-propylphenyl)ethanamine
CID 62049142
(1S)-1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 28649455
2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881187
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 103291840

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine (CID 62223624) is N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine is CC(NCc1ccc(F)cc1F)c1ccn[nH]1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine?
The InChIKey is SYBULLORLJISPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-8(12-4-5-16-17-12)15-7-9-2-3-10(13)6-11(9)14/h2-6,8,15H,7H2,1H3,(H,16,17).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine?
N-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-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-[(2,4-difluorophenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine is sourced from PubChem (CID 62223624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).