N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine

C16H23F2NS — CID 105117632

IUPACN-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1F)C1(C)CCCS1
InChIInChI=1S/C16H23F2NS/c1-3-8-19-15(16(2)7-4-9-20-16)10-12-5-6-13(17)11-14(12)18/h5-6,11,15,19H,3-4,7-10H2,1-2H3
InChIKeyONEQAHUDJSORSG-UHFFFAOYSA-N
MW299.43 g/mol
LogP4.16
Rot. Bonds6

About N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine

N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine (PubChem CID 105117632) has the molecular formula C16H23F2NS and a molecular weight of 299.43 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
PubChem CID105117632
Molecular FormulaC16H23F2NS
Molecular Weight299.43 g/mol
Exact Mass299.15
IUPAC NameN-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1F)C1(C)CCCS1
InChIInChI=1S/C16H23F2NS/c1-3-8-19-15(16(2)7-4-9-20-16)10-12-5-6-13(17)11-14(12)18/h5-6,11,15,19H,3-4,7-10H2,1-2H3
InChIKeyONEQAHUDJSORSG-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105105246
N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105170078
2-(5-chloro-2-fluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)ethanamine
CID 103052717
N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 106829981
N-[2-(5-bromo-2-pyridinyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105181053
N-[2-(5-fluoro-2-methylphenyl)-1-(1-methylcyclopropyl)ethyl]propan-1-amine
CID 105374194
N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105167473
1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine
CID 105139897
N-[2-(2,4-difluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415659
2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol
CID 105088454
N-[2-(2,4-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445370
N-[2-(5-fluoro-2-methylphenyl)-1-(1-methoxycyclopentyl)ethyl]propan-1-amine
CID 105374330

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine (CID 105117632) is N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1F)C1(C)CCCS1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
The InChIKey is ONEQAHUDJSORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NS/c1-3-8-19-15(16(2)7-4-9-20-16)10-12-5-6-13(17)11-14(12)18/h5-6,11,15,19H,3-4,7-10H2,1-2H3.
What are the key properties of N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine has a molecular weight of 299.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105117632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).