(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran

C11H10F3N3O — CID 138980552

IUPAC(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
SMILESCc1ccc2c(c1)[C@@H](N=[N+]=[N-])O[C@H]2CC(F)(F)F
InChIInChI=1S/C11H10F3N3O/c1-6-2-3-7-8(4-6)10(16-17-15)18-9(7)5-11(12,13)14/h2-4,9-10H,5H2,1H3/t9-,10-/m0/s1
InChIKeyLDTDMCMLHDOCMS-UWVGGRQHSA-N
MW257.21 g/mol
LogP4.33
Rot. Bonds2

About (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran

(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran (PubChem CID 138980552) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
PubChem CID138980552
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
SMILESCc1ccc2c(c1)[C@@H](N=[N+]=[N-])O[C@H]2CC(F)(F)F
InChIInChI=1S/C11H10F3N3O/c1-6-2-3-7-8(4-6)10(16-17-15)18-9(7)5-11(12,13)14/h2-4,9-10H,5H2,1H3/t9-,10-/m0/s1
InChIKeyLDTDMCMLHDOCMS-UWVGGRQHSA-N
XLogP4.33
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 54.33
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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Related Compounds

(1,3-Dihydro-2-benzofuran-5-yl)methanamine hydrochloride
CID 47002851
(1,3-Dihydroisobenzofuran-5-yl)methanamine
CID 47002852
1-(1,1-Dimethyl-1,3-dihydro-2-benzofuran-5-yl)methanamine hydrochloride
CID 154878850
(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 132561257
1-Azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 138980551
[1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-yl]methanamine
CID 18761816
1-(Azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
CID 86643564
(5-(Methoxymethyl)-2-(trifluoromethyl)phenyl)methanamine
CID 90156055
1-(1,1-Dimethyl-1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 132254905
2-[2-Azido-1-(trifluoromethoxy)ethyl]-1,3,5-trimethylbenzene
CID 141518615
[3-(1-Ethoxyethenyl)-4-(trifluoromethyl)phenyl]methanamine
CID 144173617
6-Methyl-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran
CID 147841053

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran (CID 138980552) is (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran is Cc1ccc2c(c1)[C@@H](N=[N+]=[N-])O[C@H]2CC(F)(F)F.
What is the InChIKey of (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The InChIKey is LDTDMCMLHDOCMS-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-6-2-3-7-8(4-6)10(16-17-15)18-9(7)5-11(12,13)14/h2-4,9-10H,5H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran has a molecular weight of 257.21 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 138980552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).