N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

C13H20FNO2S — CID 79552508

IUPACN-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C13H20FNO2S/c1-10(11-5-7-12(14)8-6-11)15-9-13(2,3)18(4,16)17/h5-8,10,15H,9H2,1-4H3
InChIKeyZIDDINJJZDMETL-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.30
Rot. Bonds5

About N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79552508) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79552508
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C13H20FNO2S/c1-10(11-5-7-12(14)8-6-11)15-9-13(2,3)18(4,16)17/h5-8,10,15H,9H2,1-4H3
InChIKeyZIDDINJJZDMETL-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79559232
2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
CID 79551875
N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 83119908
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103787855
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
CID 81348035
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79561039
(1R)-N-(2-ethylsulfonylethyl)-1-(4-fluorophenyl)ethanamine
CID 81347805
1-[1-(4-fluorophenyl)ethylamino]-2-phenylpropan-2-ol
CID 62374837
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
N-[1-(3-fluorophenyl)propyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 114871691
4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 81348060
N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79557984

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 79552508) is N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(NCC(C)(C)S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is ZIDDINJJZDMETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-10(11-5-7-12(14)8-6-11)15-9-13(2,3)18(4,16)17/h5-8,10,15H,9H2,1-4H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 273.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79552508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).