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

C9H15F2N3O — CID 103081054

IUPAC2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCOCC(F)F
InChIInChI=1S/C9H15F2N3O/c1-7-8(5-13-14-7)4-12-2-3-15-6-9(10)11/h5,9,12H,2-4,6H2,1H3,(H,13,14)
InChIKeyVDUPHHPQCSVYCS-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.09
Rot. Bonds7

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

2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 103081054) has the molecular formula C9H15F2N3O and a molecular weight of 219.23 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID103081054
Molecular FormulaC9H15F2N3O
Molecular Weight219.23 g/mol
Exact Mass219.12
IUPAC Name2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCOCC(F)F
InChIInChI=1S/C9H15F2N3O/c1-7-8(5-13-14-7)4-12-2-3-15-6-9(10)11/h5,9,12H,2-4,6H2,1H3,(H,13,14)
InChIKeyVDUPHHPQCSVYCS-UHFFFAOYSA-N
XLogP1.09
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{[(3-methyl-1H-pyrazol-4-yl)methyl]amino}propan-1-ol
CID 43663748
2-methyl-1-{[(3-methyl-1H-pyrazol-4-yl)methyl]amino}propan-2-ol
CID 63932283
1-(2-methylpropoxy)-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 86808943
N-Methyl-N-[(3-methyl-1H-pyrazol-4-YL)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 91771454
(2R)-3,3,3-trifluoro-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 164642527
N-methyl-1-(3-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
CID 66440243
N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
CID 66441856
4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]morpholine
CID 68046364
2-[1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylamino]ethanol
CID 141194076
5-(difluoromethyl)-N'-morpholin-4-yl-1H-pyrazole-4-carboximidamide
CID 174037667
N'-morpholin-4-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide
CID 174037694
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663422

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 103081054) is 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CNCCOCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is VDUPHHPQCSVYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O/c1-7-8(5-13-14-7)4-12-2-3-15-6-9(10)11/h5,9,12H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 219.23 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103081054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).