[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate

C16H14F3NO3S — CID 87124066

IUPAC[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(c1ccc(Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO3S/c1-24(21,22)23-20-15(16(17,18)19)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyMYZSFPGVHMQWAV-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.52
Rot. Bonds5

About [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate

[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate (PubChem CID 87124066) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate
PubChem CID87124066
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(c1ccc(Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO3S/c1-24(21,22)23-20-15(16(17,18)19)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyMYZSFPGVHMQWAV-UHFFFAOYSA-N
XLogP3.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
The IUPAC name of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate (CID 87124066) is [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate.
What is the SMILES notation for [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
The canonical SMILES for [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(c1ccc(Cc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
The InChIKey is MYZSFPGVHMQWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-24(21,22)23-20-15(16(17,18)19)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate has a molecular weight of 357.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate is sourced from PubChem (CID 87124066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).