3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C12H13F2N3O — CID 54881817

IUPAC3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cccc(OC(F)F)c1)c1ccn[nH]1
InChIInChI=1S/C12H13F2N3O/c1-8(11-5-6-15-17-11)16-9-3-2-4-10(7-9)18-12(13)14/h2-8,12,16H,1H3,(H,15,17)
InChIKeyTYJQAXAQCNGLFR-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.18
Rot. Bonds5

About 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 54881817) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID54881817
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cccc(OC(F)F)c1)c1ccn[nH]1
InChIInChI=1S/C12H13F2N3O/c1-8(11-5-6-15-17-11)16-9-3-2-4-10(7-9)18-12(13)14/h2-8,12,16H,1H3,(H,15,17)
InChIKeyTYJQAXAQCNGLFR-UHFFFAOYSA-N
XLogP3.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 54881817) is 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is CC(Nc1cccc(OC(F)F)c1)c1ccn[nH]1.
What is the InChIKey of 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is TYJQAXAQCNGLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-8(11-5-6-15-17-11)16-9-3-2-4-10(7-9)18-12(13)14/h2-8,12,16H,1H3,(H,15,17).
What are the key properties of 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 253.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 54881817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).