1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide

C10H10F3NO4S — CID 19696692

IUPAC1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C10H10F3NO4S/c1-14(19(16,17)10(11,12)13)8-3-4-9(18-2)7(5-8)6-15/h3-6H,1-2H3
InChIKeyPCBHGGGMEIALKN-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.79
Rot. Bonds4

About 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide

1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide (PubChem CID 19696692) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide
PubChem CID19696692
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C10H10F3NO4S/c1-14(19(16,17)10(11,12)13)8-3-4-9(18-2)7(5-8)6-15/h3-6H,1-2H3
InChIKeyPCBHGGGMEIALKN-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide (CID 19696692) is 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide is COc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C=O.
What is the InChIKey of 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide?
The InChIKey is PCBHGGGMEIALKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c1-14(19(16,17)10(11,12)13)8-3-4-9(18-2)7(5-8)6-15/h3-6H,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide?
1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide has a molecular weight of 297.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 19696692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).