N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine

C14H20FNS2 — CID 115727305

IUPACN-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CSCCS2)cc1F
InChIInChI=1S/C14H20FNS2/c1-10-3-4-12(7-14(10)15)11(2)16-8-13-9-17-5-6-18-13/h3-4,7,11,13,16H,5-6,8-9H2,1-2H3
InChIKeyYQYXSLRRQJUHMP-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.63
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine

N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine (PubChem CID 115727305) has the molecular formula C14H20FNS2 and a molecular weight of 285.45 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
PubChem CID115727305
Molecular FormulaC14H20FNS2
Molecular Weight285.45 g/mol
Exact Mass285.10
IUPAC NameN-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CSCCS2)cc1F
InChIInChI=1S/C14H20FNS2/c1-10-3-4-12(7-14(10)15)11(2)16-8-13-9-17-5-6-18-13/h3-4,7,11,13,16H,5-6,8-9H2,1-2H3
InChIKeyYQYXSLRRQJUHMP-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 115727418
1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262624
N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 115886460
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 116521577
1-(2,5-dichlorothiophen-3-yl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262622
1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
CID 115727444
N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine
CID 115727375
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine (CID 115727305) is N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine is Cc1ccc(C(C)NCC2CSCCS2)cc1F.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine?
The InChIKey is YQYXSLRRQJUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS2/c1-10-3-4-12(7-14(10)15)11(2)16-8-13-9-17-5-6-18-13/h3-4,7,11,13,16H,5-6,8-9H2,1-2H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine?
N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine has a molecular weight of 285.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine is sourced from PubChem (CID 115727305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).