(1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C11H10F3N3O — CID 170556801

IUPAC(1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1OC[C@@H](N=[N+]=[N-])c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H10F3N3O/c1-6-9-4-7(11(12,13)14)2-3-8(9)10(5-18-6)16-17-15/h2-4,6,10H,5H2,1H3/t6-,10+/m0/s1
InChIKeyAWTPZRHYOHNGMU-QUBYGPBYSA-N
MW257.22 g/mol
LogP4.15
Rot. Bonds1

About (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene

(1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 170556801) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID170556801
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name(1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1OC[C@@H](N=[N+]=[N-])c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H10F3N3O/c1-6-9-4-7(11(12,13)14)2-3-8(9)10(5-18-6)16-17-15/h2-4,6,10H,5H2,1H3/t6-,10+/m0/s1
InChIKeyAWTPZRHYOHNGMU-QUBYGPBYSA-N
XLogP4.15
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 170556801) is (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene is C[C@@H]1OC[C@@H](N=[N+]=[N-])c2ccc(C(F)(F)F)cc21.
What is the InChIKey of (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is AWTPZRHYOHNGMU-QUBYGPBYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-6-9-4-7(11(12,13)14)2-3-8(9)10(5-18-6)16-17-15/h2-4,6,10H,5H2,1H3/t6-,10+/m0/s1.
What are the key properties of (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
(1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 257.22 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-azido-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 170556801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).