3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

C12H21F2N3O — CID 103149818

IUPAC3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCOCC(F)F)c1cnn(C)c1
InChIInChI=1S/C12H21F2N3O/c1-3-5-15-11(4-6-18-9-12(13)14)10-7-16-17(2)8-10/h7-8,11-12,15H,3-6,9H2,1-2H3
InChIKeyPCXITYRUUOOGPF-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.13
Rot. Bonds9

About 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (PubChem CID 103149818) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
PubChem CID103149818
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCOCC(F)F)c1cnn(C)c1
InChIInChI=1S/C12H21F2N3O/c1-3-5-15-11(4-6-18-9-12(13)14)10-7-16-17(2)8-10/h7-8,11-12,15H,3-6,9H2,1-2H3
InChIKeyPCXITYRUUOOGPF-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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

1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497248
3-(2,2-difluoroethoxy)-N-propyl-1-pyridin-3-ylpropan-1-amine
CID 103150047
4,4-dimethyl-1-(1-methylpyrazol-4-yl)-N-propylpentan-1-amine
CID 65200553
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103150042
N-[2-(4-ethylphenyl)-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 65200711
N-[1-(1-methylpyrazol-4-yl)-2-pyridin-4-ylethyl]propan-1-amine
CID 62551417
N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497242
1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 106654804
1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]-N-propylpropan-1-amine
CID 62730531
3-[3-(2,2-difluoroethoxy)-1-(propylamino)propyl]-5-methylpyridin-2-amine
CID 103150032
4-(2,2-difluoroethoxy)-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 103149944
N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 43497243

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (CID 103149818) is 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is CCCNC(CCOCC(F)F)c1cnn(C)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The InChIKey is PCXITYRUUOOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-3-5-15-11(4-6-18-9-12(13)14)10-7-16-17(2)8-10/h7-8,11-12,15H,3-6,9H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine has a molecular weight of 261.32 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 103149818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).