1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine

C13H12F3N3O — CID 170760040

IUPAC1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine
SMILESCn1cc(N[C@@H]2COc3cc(C(F)(F)F)ccc32)cn1
InChIInChI=1S/C13H12F3N3O/c1-19-6-9(5-17-19)18-11-7-20-12-4-8(13(14,15)16)2-3-10(11)12/h2-6,11,18H,7H2,1H3/t11-/m1/s1
InChIKeyDUTGLEYAOOECRK-LLVKDONJSA-N
MW283.25 g/mol
LogP2.98
Rot. Bonds2

About 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine

1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine (PubChem CID 170760040) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine
PubChem CID170760040
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine
SMILESCn1cc(N[C@@H]2COc3cc(C(F)(F)F)ccc32)cn1
InChIInChI=1S/C13H12F3N3O/c1-19-6-9(5-17-19)18-11-7-20-12-4-8(13(14,15)16)2-3-10(11)12/h2-6,11,18H,7H2,1H3/t11-/m1/s1
InChIKeyDUTGLEYAOOECRK-LLVKDONJSA-N
XLogP2.98
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine?
The IUPAC name of 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine (CID 170760040) is 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine.
What is the SMILES notation for 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine?
The canonical SMILES for 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine is Cn1cc(N[C@@H]2COc3cc(C(F)(F)F)ccc32)cn1.
What is the InChIKey of 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine?
The InChIKey is DUTGLEYAOOECRK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-19-6-9(5-17-19)18-11-7-20-12-4-8(13(14,15)16)2-3-10(11)12/h2-6,11,18H,7H2,1H3/t11-/m1/s1.
What are the key properties of 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine?
1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine has a molecular weight of 283.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine is sourced from PubChem (CID 170760040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).