N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

C15H22FNOS2 — CID 82770730

IUPACN-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1OC)C1SCCSC1C
InChIInChI=1S/C15H22FNOS2/c1-4-17-14(15-10(2)19-7-8-20-15)12-9-11(16)5-6-13(12)18-3/h5-6,9-10,14-15,17H,4,7-8H2,1-3H3
InChIKeyMNCMFBQNHBGXDZ-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.72
Rot. Bonds5

About N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 82770730) has the molecular formula C15H22FNOS2 and a molecular weight of 315.48 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID82770730
Molecular FormulaC15H22FNOS2
Molecular Weight315.48 g/mol
Exact Mass315.11
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1OC)C1SCCSC1C
InChIInChI=1S/C15H22FNOS2/c1-4-17-14(15-10(2)19-7-8-20-15)12-9-11(16)5-6-13(12)18-3/h5-6,9-10,14-15,17H,4,7-8H2,1-3H3
InChIKeyMNCMFBQNHBGXDZ-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387172
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
N-[1,4-dioxan-2-yl-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 55120194
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 105395374
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 82769071
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylthiolan-3-amine
CID 102671616
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 79985221
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (CID 82770730) is N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1cc(F)ccc1OC)C1SCCSC1C.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is MNCMFBQNHBGXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS2/c1-4-17-14(15-10(2)19-7-8-20-15)12-9-11(16)5-6-13(12)18-3/h5-6,9-10,14-15,17H,4,7-8H2,1-3H3.
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 315.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 82770730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).