(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one

C15H11ClF3N3O2 — CID 6976639

IUPAC(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one
SMILESCN(N[C@H]1OC(=O)c2ccccc21)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H11ClF3N3O2/c1-22(12-11(16)6-8(7-20-12)15(17,18)19)21-13-9-4-2-3-5-10(9)14(23)24-13/h2-7,13,21H,1H3/t13-/m0/s1
InChIKeyXLARJPUHICOQJW-ZDUSSCGKSA-N
MW357.72 g/mol
LogP3.56
Rot. Bonds3

About (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one

(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one (PubChem CID 6976639) has the molecular formula C15H11ClF3N3O2 and a molecular weight of 357.72 g/mol. Its IUPAC name is (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one
PubChem CID6976639
Molecular FormulaC15H11ClF3N3O2
Molecular Weight357.72 g/mol
Exact Mass357.05
IUPAC Name(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one
SMILESCN(N[C@H]1OC(=O)c2ccccc21)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H11ClF3N3O2/c1-22(12-11(16)6-8(7-20-12)15(17,18)19)21-13-9-4-2-3-5-10(9)14(23)24-13/h2-7,13,21H,1H3/t13-/m0/s1
InChIKeyXLARJPUHICOQJW-ZDUSSCGKSA-N
XLogP3.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one (CID 6976639) is (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one is CN(N[C@H]1OC(=O)c2ccccc21)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one?
The InChIKey is XLARJPUHICOQJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11ClF3N3O2/c1-22(12-11(16)6-8(7-20-12)15(17,18)19)21-13-9-4-2-3-5-10(9)14(23)24-13/h2-7,13,21H,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one?
(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one has a molecular weight of 357.72 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 6976639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).