[(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate

C16H16F3NO4S — CID 145362670

IUPAC[(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate
SMILESCC1(C)COc2ccc3c(c2C1=NOS(=O)(=O)C(F)(F)F)C=CCC3
InChIInChI=1S/C16H16F3NO4S/c1-15(2)9-23-12-8-7-10-5-3-4-6-11(10)13(12)14(15)20-24-25(21,22)16(17,18)19/h4,6-8H,3,5,9H2,1-2H3
InChIKeyPPJNTHNTQSBTCB-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.63
Rot. Bonds2

About [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate

[(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate (PubChem CID 145362670) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate
PubChem CID145362670
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Name[(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate
SMILESCC1(C)COc2ccc3c(c2C1=NOS(=O)(=O)C(F)(F)F)C=CCC3
InChIInChI=1S/C16H16F3NO4S/c1-15(2)9-23-12-8-7-10-5-3-4-6-11(10)13(12)14(15)20-24-25(21,22)16(17,18)19/h4,6-8H,3,5,9H2,1-2H3
InChIKeyPPJNTHNTQSBTCB-UHFFFAOYSA-N
XLogP3.63
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate?
The IUPAC name of [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate (CID 145362670) is [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate.
What is the SMILES notation for [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate?
The canonical SMILES for [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate is CC1(C)COc2ccc3c(c2C1=NOS(=O)(=O)C(F)(F)F)C=CCC3.
What is the InChIKey of [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate?
The InChIKey is PPJNTHNTQSBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c1-15(2)9-23-12-8-7-10-5-3-4-6-11(10)13(12)14(15)20-24-25(21,22)16(17,18)19/h4,6-8H,3,5,9H2,1-2H3.
What are the key properties of [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate?
[(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate has a molecular weight of 375.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2-dimethyl-7,8-dihydro-3H-benzo[f]chromen-1-ylidene)amino] trifluoromethanesulfonate is sourced from PubChem (CID 145362670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).