N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline

C14H16F4N2O2S — CID 100642163

IUPACN-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCCN1CC=CCC1)C(F)(F)F
InChIInChI=1S/C14H16F4N2O2S/c15-11-4-5-12(13(10-11)23(21,22)14(16,17)18)19-6-9-20-7-2-1-3-8-20/h1-2,4-5,10,19H,3,6-9H2
InChIKeySZGPBEZLYIOSSU-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.79
Rot. Bonds5

About N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline

N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline (PubChem CID 100642163) has the molecular formula C14H16F4N2O2S and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
PubChem CID100642163
Molecular FormulaC14H16F4N2O2S
Molecular Weight352.35 g/mol
Exact Mass352.09
IUPAC NameN-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCCN1CC=CCC1)C(F)(F)F
InChIInChI=1S/C14H16F4N2O2S/c15-11-4-5-12(13(10-11)23(21,22)14(16,17)18)19-6-9-20-7-2-1-3-8-20/h1-2,4-5,10,19H,3,6-9H2
InChIKeySZGPBEZLYIOSSU-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-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-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
1-(2-(Methylthio)phenyl)piperazine
CID 2736895
4-(2-Benzenesulfonylphenyl)piperazine
CID 11849201
5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline
CID 6918629
5-(1,4-diazepan-1-yl)-2-(4-fluorophenylsulfonyl)-N-methylbenzenamine
CID 9863836
N-methyl-2-(phenylsulfonyl)aniline
CID 10658135
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
N1-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine
CID 703518
1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperazine
CID 2782730
1-(2-Methylsulfonylphenyl)-4-propylpiperazine
CID 71653447
N~2~-ethyl-4-[(trifluoromethyl)sulfonyl]-1,2-benzenediamine
CID 693633

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline (CID 100642163) is N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1cc(F)ccc1NCCN1CC=CCC1)C(F)(F)F.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is SZGPBEZLYIOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O2S/c15-11-4-5-12(13(10-11)23(21,22)14(16,17)18)19-6-9-20-7-2-1-3-8-20/h1-2,4-5,10,19H,3,6-9H2.
What are the key properties of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 352.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 100642163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).