N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine

C12H15ClFNS — CID 43313555

IUPACN-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
SMILESCN(c1ccc(F)cc1CCl)C1CCSC1
InChIInChI=1S/C12H15ClFNS/c1-15(11-4-5-16-8-11)12-3-2-10(14)6-9(12)7-13/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyZGIABPCSHJZHMR-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.51
Rot. Bonds3

About N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine

N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine (PubChem CID 43313555) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
PubChem CID43313555
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC NameN-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
SMILESCN(c1ccc(F)cc1CCl)C1CCSC1
InChIInChI=1S/C12H15ClFNS/c1-15(11-4-5-16-8-11)12-3-2-10(14)6-9(12)7-13/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyZGIABPCSHJZHMR-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
CID 63058598
N-[2-(chloromethyl)-4-fluorophenyl]-N,1-dimethylpiperidin-4-amine
CID 43313518
2-(chloromethyl)-4-fluoro-N-methyl-N-(3-methylcyclohexyl)aniline
CID 63539775
N-[2-(chloromethyl)-4-fluorophenyl]-N,1-dimethylpiperidin-3-amine
CID 62546260
4-(chloromethyl)-3-fluoro-N-methyl-N-(thiolan-3-yl)pyridin-2-amine
CID 105383478
N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine
CID 114055297
N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
CID 114061750
2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 43313547
3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 43657912
[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol
CID 62121720
N-cyclopropyl-2-(ethylaminomethyl)-4-fluoro-N-methylaniline
CID 43313923
[2-chloro-6-[methyl(thiolan-3-yl)amino]phenyl]methanol
CID 43296882

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine (CID 43313555) is N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine is CN(c1ccc(F)cc1CCl)C1CCSC1.
What is the InChIKey of N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine?
The InChIKey is ZGIABPCSHJZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-15(11-4-5-16-8-11)12-3-2-10(14)6-9(12)7-13/h2-3,6,11H,4-5,7-8H2,1H3.
What are the key properties of N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine?
N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine has a molecular weight of 259.78 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 43313555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).