N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine

C14H20ClFN2O2S — CID 124855046

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine
SMILESCN(Cc1cc(Cl)ccc1F)C[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-17(10-12-7-13(15)3-4-14(12)16)8-11-5-6-18(9-11)21(2,19)20/h3-4,7,11H,5-6,8-10H2,1-2H3/t11-/m1/s1
InChIKeyYMEUQGGHKRZYOM-LLVKDONJSA-N
MW334.84 g/mol
LogP2.19
Rot. Bonds5

About N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine

N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine (PubChem CID 124855046) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine
PubChem CID124855046
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine
SMILESCN(Cc1cc(Cl)ccc1F)C[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-17(10-12-7-13(15)3-4-14(12)16)8-11-5-6-18(9-11)21(2,19)20/h3-4,7,11H,5-6,8-10H2,1-2H3/t11-/m1/s1
InChIKeyYMEUQGGHKRZYOM-LLVKDONJSA-N
XLogP2.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
CID 79582729
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 120851650
1-(azetidin-3-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylmethanamine
CID 115207693
4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine
CID 107466123
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine;hydrochloride
CID 120851649
1-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120894056
3-(2,4-dichlorophenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]propanamide
CID 71910674
N-[(5-chloro-2-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 75431856
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 120894023
N-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-3-phenylcyclobutan-1-amine
CID 166265691
N-[[1-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
CID 10195535
2-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120894317

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine (CID 124855046) is N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine is CN(Cc1cc(Cl)ccc1F)C[C@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is YMEUQGGHKRZYOM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-17(10-12-7-13(15)3-4-14(12)16)8-11-5-6-18(9-11)21(2,19)20/h3-4,7,11H,5-6,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine?
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 334.84 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 124855046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).