1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide

C12H14F3NO4S — CID 19696662

IUPAC1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide
SMILESCC(C)Oc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C12H14F3NO4S/c1-8(2)20-11-5-4-10(6-9(11)7-17)16(3)21(18,19)12(13,14)15/h4-8H,1-3H3
InChIKeySWOJYZJOROLKAL-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.57
Rot. Bonds5

About 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide

1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide (PubChem CID 19696662) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide
PubChem CID19696662
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide
SMILESCC(C)Oc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C12H14F3NO4S/c1-8(2)20-11-5-4-10(6-9(11)7-17)16(3)21(18,19)12(13,14)15/h4-8H,1-3H3
InChIKeySWOJYZJOROLKAL-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.57
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-propan-2-yloxyphenyl)-N-methylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide (CID 19696662) is 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide is CC(C)Oc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C=O.
What is the InChIKey of 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide?
The InChIKey is SWOJYZJOROLKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-8(2)20-11-5-4-10(6-9(11)7-17)16(3)21(18,19)12(13,14)15/h4-8H,1-3H3.
What are the key properties of 1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide?
1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide has a molecular weight of 325.31 g/mol, XLogP of 2.57, 5 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-propan-2-yloxyphenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 19696662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).