3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

C14H21FN2O2S — CID 79612603

IUPAC3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCc1c(F)cccc1NCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H21FN2O2S/c1-11-13(15)6-3-7-14(11)16-9-12-5-4-8-17(10-12)20(2,18)19/h3,6-7,12,16H,4-5,8-10H2,1-2H3
InChIKeyIZXSSZDOFICPAY-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.22
Rot. Bonds4

About 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 79612603) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID79612603
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCc1c(F)cccc1NCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H21FN2O2S/c1-11-13(15)6-3-7-14(11)16-9-12-5-4-8-17(10-12)20(2,18)19/h3,6-7,12,16H,4-5,8-10H2,1-2H3
InChIKeyIZXSSZDOFICPAY-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline 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

4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide
CID 99932580
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
CID 75443056
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
2,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655606
2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 79522921

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 79612603) is 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is Cc1c(F)cccc1NCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is IZXSSZDOFICPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-11-13(15)6-3-7-14(11)16-9-12-5-4-8-17(10-12)20(2,18)19/h3,6-7,12,16H,4-5,8-10H2,1-2H3.
What are the key properties of 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 300.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 79612603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).