N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine

C12H20F3N3O — CID 103216580

IUPACN-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCc1ccnn1C)COCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-16-10(8-19-9-12(13,14)15)4-5-11-6-7-17-18(11)2/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyKOXZFJLAUICXSK-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.91
Rot. Bonds8

About N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine

N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103216580) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103216580
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCc1ccnn1C)COCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-16-10(8-19-9-12(13,14)15)4-5-11-6-7-17-18(11)2/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyKOXZFJLAUICXSK-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methyl-1H-pyrazol-5-yl)morpholine
CID 82597432
5,5-Difluoro-7-(2-methylpyrazol-3-yl)oxepan-3-amine
CID 141395810
N-methyl-1-[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methanamine
CID 55073137
N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine
CID 62442345
N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine
CID 62442346
N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-2-amine
CID 62442541
1-(oxolan-2-yl)-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]ethanamine
CID 62565250
4,4,4-trifluoro-N-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 64771206
N-ethyl-4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 64771207
4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-N-propylbutan-2-amine
CID 64771379
1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine
CID 64777821
4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine
CID 64777822

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103216580) is N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine is CCNC(CCc1ccnn1C)COCC(F)(F)F.
What is the InChIKey of N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is KOXZFJLAUICXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-3-16-10(8-19-9-12(13,14)15)4-5-11-6-7-17-18(11)2/h6-7,10,16H,3-5,8-9H2,1-2H3.
What are the key properties of N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine?
N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103216580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).