N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine

C12H21F2N3O — CID 114270881

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine
SMILESCC(C)C(Cn1cccn1)NCCOCC(F)F
InChIInChI=1S/C12H21F2N3O/c1-10(2)11(8-17-6-3-4-16-17)15-5-7-18-9-12(13)14/h3-4,6,10-12,15H,5,7-9H2,1-2H3
InChIKeyWXHJEKYWRVIRKR-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.78
Rot. Bonds9

About N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine

N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine (PubChem CID 114270881) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine
PubChem CID114270881
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine
SMILESCC(C)C(Cn1cccn1)NCCOCC(F)F
InChIInChI=1S/C12H21F2N3O/c1-10(2)11(8-17-6-3-4-16-17)15-5-7-18-9-12(13)14/h3-4,6,10-12,15H,5,7-9H2,1-2H3
InChIKeyWXHJEKYWRVIRKR-UHFFFAOYSA-N
XLogP1.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 56828874
N-[1-(2-methylpropoxy)propan-2-yl]-4-pyrazol-1-ylbutanamide
CID 71934272
3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 72043621
(1-Amino-2-pyrazol-1-ylpropyl) 2,2,2-trifluoroacetate
CID 71283886
(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-amine
CID 135133191
1-[1-(Difluoromethoxy)-2-methylpropan-2-yl]pyrazole
CID 172621996
1-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 53524069
3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 53575449
1-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 53607175
1-pyrazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine
CID 54962284
N-(2-pyrazol-1-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54962285
1-methoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine
CID 55088322

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine (CID 114270881) is N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine is CC(C)C(Cn1cccn1)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine?
The InChIKey is WXHJEKYWRVIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-10(2)11(8-17-6-3-4-16-17)15-5-7-18-9-12(13)14/h3-4,6,10-12,15H,5,7-9H2,1-2H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine has a molecular weight of 261.32 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 114270881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).