N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine

C12H16F3NO2S — CID 75515014

IUPACN-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESCN(CCCS(C)(=O)=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2S/c1-16(4-3-5-19(2,17)18)8-9-6-11(14)12(15)7-10(9)13/h6-7H,3-5,8H2,1-2H3
InChIKeyIVJYLDFUWHYTRO-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.97
Rot. Bonds6

About N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine

N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine (PubChem CID 75515014) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
PubChem CID75515014
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC NameN-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESCN(CCCS(C)(=O)=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2S/c1-16(4-3-5-19(2,17)18)8-9-6-11(14)12(15)7-10(9)13/h6-7H,3-5,8H2,1-2H3
InChIKeyIVJYLDFUWHYTRO-UHFFFAOYSA-N
XLogP1.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine (CID 75515014) is N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine is CN(CCCS(C)(=O)=O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The InChIKey is IVJYLDFUWHYTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-16(4-3-5-19(2,17)18)8-9-6-11(14)12(15)7-10(9)13/h6-7H,3-5,8H2,1-2H3.
What are the key properties of N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine has a molecular weight of 295.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 75515014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).