(2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate

C12H14F3NO4S — CID 139821338

IUPAC(2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2c1OC(N)C2(C)C
InChIInChI=1S/C12H14F3NO4S/c1-6-4-7(20-21(17,18)12(13,14)15)5-8-9(6)19-10(16)11(8,2)3/h4-5,10H,16H2,1-3H3
InChIKeyPXVKMSCSPZUSNR-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.18
Rot. Bonds2

About (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate

(2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate (PubChem CID 139821338) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate
PubChem CID139821338
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name(2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2c1OC(N)C2(C)C
InChIInChI=1S/C12H14F3NO4S/c1-6-4-7(20-21(17,18)12(13,14)15)5-8-9(6)19-10(16)11(8,2)3/h4-5,10H,16H2,1-3H3
InChIKeyPXVKMSCSPZUSNR-UHFFFAOYSA-N
XLogP2.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
(4-bromo-3,5-dimethylphenyl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161390368
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
CID 58731389
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
CID 139602273
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate
CID 165112761
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate?
The IUPAC name of (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate (CID 139821338) is (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1OC(N)C2(C)C.
What is the InChIKey of (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate?
The InChIKey is PXVKMSCSPZUSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-6-4-7(20-21(17,18)12(13,14)15)5-8-9(6)19-10(16)11(8,2)3/h4-5,10H,16H2,1-3H3.
What are the key properties of (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate?
(2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate has a molecular weight of 325.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,3,7-trimethyl-2H-1-benzofuran-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139821338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).