4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline

C14H18F4N2O2S — CID 133284902

IUPAC4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCN1CCC(CNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H18F4N2O2S/c1-20-6-4-10(5-7-20)9-19-12-3-2-11(15)8-13(12)23(21,22)14(16,17)18/h2-3,8,10,19H,4-7,9H2,1H3
InChIKeyKHMCVPNQZUFLLU-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.87
Rot. Bonds4

About 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 133284902) has the molecular formula C14H18F4N2O2S and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID133284902
Molecular FormulaC14H18F4N2O2S
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Name4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCN1CCC(CNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H18F4N2O2S/c1-20-6-4-10(5-7-20)9-19-12-3-2-11(15)8-13(12)23(21,22)14(16,17)18/h2-3,8,10,19H,4-7,9H2,1H3
InChIKeyKHMCVPNQZUFLLU-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)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-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 107296767
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone
CID 133283161
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-(cyclobutylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427667
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
N-(cyclohexylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427587
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326397
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline (CID 133284902) is 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline is CN1CCC(CNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is KHMCVPNQZUFLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2O2S/c1-20-6-4-10(5-7-20)9-19-12-3-2-11(15)8-13(12)23(21,22)14(16,17)18/h2-3,8,10,19H,4-7,9H2,1H3.
What are the key properties of 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 354.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133284902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).