N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C13H15F2N3 — CID 112730093

IUPACN-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2c(F)cccc2F)cn1
InChIInChI=1S/C13H15F2N3/c1-18-9-10(7-17-18)5-6-16-8-11-12(14)3-2-4-13(11)15/h2-4,7,9,16H,5-6,8H2,1H3
InChIKeyCPUZXTZWZUVLPD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.03
Rot. Bonds5

About N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 112730093) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID112730093
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2c(F)cccc2F)cn1
InChIInChI=1S/C13H15F2N3/c1-18-9-10(7-17-18)5-6-16-8-11-12(14)3-2-4-13(11)15/h2-4,7,9,16H,5-6,8H2,1H3
InChIKeyCPUZXTZWZUVLPD-UHFFFAOYSA-N
XLogP2.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 107038646
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
1-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]naphthalen-2-ol
CID 78916548
N-[(6-methoxy-2-pyridinyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688976
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111266949
N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115953397
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688741
N-[2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenyl]acetamide
CID 80681991

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 112730093) is N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2c(F)cccc2F)cn1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is CPUZXTZWZUVLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-18-9-10(7-17-18)5-6-16-8-11-12(14)3-2-4-13(11)15/h2-4,7,9,16H,5-6,8H2,1H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 251.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 112730093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).