1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine

C14H21ClFNO2S — CID 81045137

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1cc(C)c(F)cc1Cl)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H21ClFNO2S/c1-6-17-13(14(3,4)20(5,18)19)10-7-9(2)12(16)8-11(10)15/h7-8,13,17H,6H2,1-5H3
InChIKeyFAKGXRXEFQJGAO-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine

1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 81045137) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID81045137
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1cc(C)c(F)cc1Cl)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H21ClFNO2S/c1-6-17-13(14(3,4)20(5,18)19)10-7-9(2)12(16)8-11(10)15/h7-8,13,17H,6H2,1-5H3
InChIKeyFAKGXRXEFQJGAO-UHFFFAOYSA-N
XLogP3.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

1-chloro-2-(1-chloro-2-methyl-2-methylsulfonylpropyl)-5-fluoro-4-methylbenzene
CID 81050891
1-(2,4-difluoro-5-methylphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 79725643
N-ethyl-1-(2-fluorophenyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 115827881
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762
1-(2,3-difluorophenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 115861858
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine
CID 79724994
N-ethyl-1-(3-fluoro-4-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 105038168
N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 115854210
N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 83045309
N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81045516
N-[(5-bromo-2-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81049108

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine (CID 81045137) is 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine is CCNC(c1cc(C)c(F)cc1Cl)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is FAKGXRXEFQJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-6-17-13(14(3,4)20(5,18)19)10-7-9(2)12(16)8-11(10)15/h7-8,13,17H,6H2,1-5H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine?
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 321.85 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 81045137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).