N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C20H20F3NOS — CID 102224673

IUPACN-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H20F3NOS/c1-19(2,3)26(25)24-18(20(21,22)23)17-15-10-6-4-8-13(15)12-14-9-5-7-11-16(14)17/h4-12,18,24H,1-3H3/t18-,26?/m1/s1
InChIKeyXHJIGIJXOGCOFF-QOBPCVTDSA-N
MW379.45 g/mol
LogP5.65
Rot. Bonds3

About N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 102224673) has the molecular formula C20H20F3NOS and a molecular weight of 379.45 g/mol. Its IUPAC name is N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID102224673
Molecular FormulaC20H20F3NOS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC NameN-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H20F3NOS/c1-19(2,3)26(25)24-18(20(21,22)23)17-15-10-6-4-8-13(15)12-14-9-5-7-11-16(14)17/h4-12,18,24H,1-3H3/t18-,26?/m1/s1
InChIKeyXHJIGIJXOGCOFF-QOBPCVTDSA-N
XLogP5.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 102224673) is N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F.
What is the InChIKey of N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XHJIGIJXOGCOFF-QOBPCVTDSA-N. The full InChI is InChI=1S/C20H20F3NOS/c1-19(2,3)26(25)24-18(20(21,22)23)17-15-10-6-4-8-13(15)12-14-9-5-7-11-16(14)17/h4-12,18,24H,1-3H3/t18-,26?/m1/s1.
What are the key properties of N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 379.45 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).