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

C12H15ClFNS — CID 102671917

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNS/c1-8-12(4-5-16-8)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyRAMLWVDMHJYQMU-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.46
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine (PubChem CID 102671917) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine
PubChem CID102671917
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine
SMILESCC1SCCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNS/c1-8-12(4-5-16-8)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyRAMLWVDMHJYQMU-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine (CID 102671917) is N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine is CC1SCCC1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
The InChIKey is RAMLWVDMHJYQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-8-12(4-5-16-8)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine has a molecular weight of 259.78 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine is sourced from PubChem (CID 102671917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).