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

C13H12F3N3O — CID 164867454

IUPAC(3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine
SMILESCN[C@@H]1COc2cc(-c3cnn(C(F)(F)F)c3)ccc21
InChIInChI=1S/C13H12F3N3O/c1-17-11-7-20-12-4-8(2-3-10(11)12)9-5-18-19(6-9)13(14,15)16/h2-6,11,17H,7H2,1H3/t11-/m1/s1
InChIKeyKQPBZSJGNTXDIV-LLVKDONJSA-N
MW283.25 g/mol
LogP2.68
Rot. Bonds2

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

(3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 164867454) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name(3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine
PubChem CID164867454
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name(3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine
SMILESCN[C@@H]1COc2cc(-c3cnn(C(F)(F)F)c3)ccc21
InChIInChI=1S/C13H12F3N3O/c1-17-11-7-20-12-4-8(2-3-10(11)12)9-5-18-19(6-9)13(14,15)16/h2-6,11,17H,7H2,1H3/t11-/m1/s1
InChIKeyKQPBZSJGNTXDIV-LLVKDONJSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine (CID 164867454) is (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine is CN[C@@H]1COc2cc(-c3cnn(C(F)(F)F)c3)ccc21.
What is the InChIKey of (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is KQPBZSJGNTXDIV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-17-11-7-20-12-4-8(2-3-10(11)12)9-5-18-19(6-9)13(14,15)16/h2-6,11,17H,7H2,1H3/t11-/m1/s1.
What are the key properties of (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine?
(3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 283.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 164867454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).