N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

C16H23ClFNS2 — CID 115387328

IUPACN-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)cccc1Cl)C1SCCSC1C
InChIInChI=1S/C16H23ClFNS2/c1-3-7-19-15(16-11(2)20-8-9-21-16)10-12-13(17)5-4-6-14(12)18/h4-6,11,15-16,19H,3,7-10H2,1-2H3
InChIKeyPSMHGVCKAXCLTK-UHFFFAOYSA-N
MW347.95 g/mol
LogP4.63
Rot. Bonds6

About N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine (PubChem CID 115387328) has the molecular formula C16H23ClFNS2 and a molecular weight of 347.95 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
PubChem CID115387328
Molecular FormulaC16H23ClFNS2
Molecular Weight347.95 g/mol
Exact Mass347.09
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)cccc1Cl)C1SCCSC1C
InChIInChI=1S/C16H23ClFNS2/c1-3-7-19-15(16-11(2)20-8-9-21-16)10-12-13(17)5-4-6-14(12)18/h4-6,11,15-16,19H,3,7-10H2,1-2H3
InChIKeyPSMHGVCKAXCLTK-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.95
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
N-[2-(2-chloro-6-fluorophenyl)-1-cyclobutylethyl]propan-1-amine
CID 61079879
[2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259734
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442
2-(2,3-difluorophenyl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387174
N-[2-(2,6-dichlorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627212
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
3-(2-chloro-6-fluorophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 63355212
N-[2-(2-chloro-6-fluorophenyl)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 43494761
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
1-(2-chloro-6-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 61495709
2-(2-chloro-6-fluorophenyl)-1-cyclopentyl-N-ethylethanamine
CID 61079872

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine (CID 115387328) is N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(F)cccc1Cl)C1SCCSC1C.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The InChIKey is PSMHGVCKAXCLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNS2/c1-3-7-19-15(16-11(2)20-8-9-21-16)10-12-13(17)5-4-6-14(12)18/h4-6,11,15-16,19H,3,7-10H2,1-2H3.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine has a molecular weight of 347.95 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115387328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).