1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine

C14H17F2N3O — CID 62785772

IUPAC1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCC(N)C(Oc1cc(F)cc(F)c1)c1cnn(C)c1
InChIInChI=1S/C14H17F2N3O/c1-3-13(17)14(9-7-18-19(2)8-9)20-12-5-10(15)4-11(16)6-12/h4-8,13-14H,3,17H2,1-2H3
InChIKeyRSEJMLSHZQMBCT-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.56
Rot. Bonds5

About 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine

1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine (PubChem CID 62785772) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine
PubChem CID62785772
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCC(N)C(Oc1cc(F)cc(F)c1)c1cnn(C)c1
InChIInChI=1S/C14H17F2N3O/c1-3-13(17)14(9-7-18-19(2)8-9)20-12-5-10(15)4-11(16)6-12/h4-8,13-14H,3,17H2,1-2H3
InChIKeyRSEJMLSHZQMBCT-UHFFFAOYSA-N
XLogP2.56
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
CID 82789396
1-(3-fluoro-4-methylphenoxy)-1-(1-methylpyrazol-4-yl)propan-2-amine
CID 107168686
1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine
CID 81313632
1-amino-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 82412738
2-amino-N-(3,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289637
2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine
CID 79709215
1-(3-bromo-5-fluorophenoxy)-1-(2-bromophenyl)butan-2-amine
CID 81315466
1-[[2-amino-1-(1-methylpyrazol-4-yl)butyl]-methylamino]propan-2-ol
CID 62333824
(4-ethoxyphenyl)-(1-methylpyrazol-4-yl)methanamine
CID 43124250
(1R)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 93094324
1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
CID 112657725
2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine (CID 62785772) is 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine is CCC(N)C(Oc1cc(F)cc(F)c1)c1cnn(C)c1.
What is the InChIKey of 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine?
The InChIKey is RSEJMLSHZQMBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-3-13(17)14(9-7-18-19(2)8-9)20-12-5-10(15)4-11(16)6-12/h4-8,13-14H,3,17H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine?
1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine has a molecular weight of 281.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 62785772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).