N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H20F3N3O — CID 112549263

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCc1nn(C)cc1CNCCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-11-10(8-18(2)17-11)7-16-5-4-6-19-9-12(13,14)15/h8,16H,3-7,9H2,1-2H3
InChIKeyXYDDCQKDKHZXGM-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.04
Rot. Bonds8

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 112549263) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID112549263
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCc1nn(C)cc1CNCCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-11-10(8-18(2)17-11)7-16-5-4-6-19-9-12(13,14)15/h8,16H,3-7,9H2,1-2H3
InChIKeyXYDDCQKDKHZXGM-UHFFFAOYSA-N
XLogP2.04
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.04
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

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 112549222
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 103893940
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115885370
2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 103894055
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 102810436
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 115885749
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
CID 112549164
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113347469
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 115885360
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 112549208
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857471

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 112549263) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is CCc1nn(C)cc1CNCCCOCC(F)(F)F.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is XYDDCQKDKHZXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-3-11-10(8-18(2)17-11)7-16-5-4-6-19-9-12(13,14)15/h8,16H,3-7,9H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 112549263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).