N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine

C12H17ClFNO2S — CID 64629577

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-8(7-18(3,16)17)15-9(2)10-4-5-12(14)11(13)6-10/h4-6,8-9,15H,7H2,1-3H3
InChIKeyLMJZAQDURMTFFG-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.56
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine (PubChem CID 64629577) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
PubChem CID64629577
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-8(7-18(3,16)17)15-9(2)10-4-5-12(14)11(13)6-10/h4-6,8-9,15H,7H2,1-3H3
InChIKeyLMJZAQDURMTFFG-UHFFFAOYSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
CID 75471673
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine
CID 43093581
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 81369924
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513
N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64631396
(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
CID 81354920
(1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine
CID 99820749
1-(3-chloro-4-fluorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 43110891
3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide
CID 64629789
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine (CID 64629577) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is LMJZAQDURMTFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-8(7-18(3,16)17)15-9(2)10-4-5-12(14)11(13)6-10/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 293.79 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64629577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).