N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C14H21F3N2O3S — CID 162555446

IUPACN-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCCONCC(CN(C)S(=O)(=O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C14H21F3N2O3S/c1-4-22-18-9-13(12-7-5-11(2)6-8-12)10-19(3)23(20,21)14(15,16)17/h5-8,13,18H,4,9-10H2,1-3H3
InChIKeyAKMCEDDGWDDSLK-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.40
Rot. Bonds8

About N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 162555446) has the molecular formula C14H21F3N2O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID162555446
Molecular FormulaC14H21F3N2O3S
Molecular Weight354.39 g/mol
Exact Mass354.12
IUPAC NameN-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCCONCC(CN(C)S(=O)(=O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C14H21F3N2O3S/c1-4-22-18-9-13(12-7-5-11(2)6-8-12)10-19(3)23(20,21)14(15,16)17/h5-8,13,18H,4,9-10H2,1-3H3
InChIKeyAKMCEDDGWDDSLK-UHFFFAOYSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N'-ethoxy-1-(4-methylphenyl)ethane-1,2-diamine
CID 163787468
N-ethyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 79436142
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
CID 13379934
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 94219164
ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate
CID 15423598
5,5,5-trifluoro-3-(4-methylphenyl)pentan-1-amine
CID 82534567
1-(4-methylphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82710680
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
N'-methyl-1-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60892131
ethyl N-[2-(4-methylphenyl)-3-pyridin-3-ylpropyl]carbamate
CID 110361056
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 162555446) is N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is CCONCC(CN(C)S(=O)(=O)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is AKMCEDDGWDDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3S/c1-4-22-18-9-13(12-7-5-11(2)6-8-12)10-19(3)23(20,21)14(15,16)17/h5-8,13,18H,4,9-10H2,1-3H3.
What are the key properties of N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 354.39 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethoxyamino)-2-(4-methylphenyl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 162555446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).