5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline

C15H23FN2S — CID 145395060

IUPAC5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline
SMILESCSNc1cc(CN2CCC(C)(C)CC2)ccc1F
InChIInChI=1S/C15H23FN2S/c1-15(2)6-8-18(9-7-15)11-12-4-5-13(16)14(10-12)17-19-3/h4-5,10,17H,6-9,11H2,1-3H3
InChIKeySGBNOCYMRLQRHO-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.14
Rot. Bonds4

About 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline

5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline (PubChem CID 145395060) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline.

Molecular Properties

Compound Name5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline
PubChem CID145395060
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline
SMILESCSNc1cc(CN2CCC(C)(C)CC2)ccc1F
InChIInChI=1S/C15H23FN2S/c1-15(2)6-8-18(9-7-15)11-12-4-5-13(16)14(10-12)17-19-3/h4-5,10,17H,6-9,11H2,1-3H3
InChIKeySGBNOCYMRLQRHO-UHFFFAOYSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline
CID 65282779
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
1-[(4-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 58266760
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
2-amino-4-[(4,4-dimethylazepan-1-yl)methyl]phenol
CID 65283266
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161861
N-[[3-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62930308
8-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 59805850
2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394409
[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 65338758
7-[(4-fluoro-3-propan-2-ylphenyl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 163255137
N-[2-(4,4-dimethylpiperidin-1-yl)ethyl]-2-fluoroaniline
CID 62932207

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline?
The IUPAC name of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline (CID 145395060) is 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline.
What is the SMILES notation for 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline?
The canonical SMILES for 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline is CSNc1cc(CN2CCC(C)(C)CC2)ccc1F.
What is the InChIKey of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline?
The InChIKey is SGBNOCYMRLQRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-15(2)6-8-18(9-7-15)11-12-4-5-13(16)14(10-12)17-19-3/h4-5,10,17H,6-9,11H2,1-3H3.
What are the key properties of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline?
5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline has a molecular weight of 282.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoro-N-methylsulfanylaniline is sourced from PubChem (CID 145395060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).