1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine

C13H17ClFNS2 — CID 105395374

IUPAC1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
SMILESCNC(c1cc(F)ccc1Cl)C1SCCSC1C
InChIInChI=1S/C13H17ClFNS2/c1-8-13(18-6-5-17-8)12(16-2)10-7-9(15)3-4-11(10)14/h3-4,7-8,12-13,16H,5-6H2,1-2H3
InChIKeyOOFOIWMUXNLFDU-UHFFFAOYSA-N
MW305.87 g/mol
LogP3.98
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine

1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine (PubChem CID 105395374) has the molecular formula C13H17ClFNS2 and a molecular weight of 305.87 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
PubChem CID105395374
Molecular FormulaC13H17ClFNS2
Molecular Weight305.87 g/mol
Exact Mass305.05
IUPAC Name1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
SMILESCNC(c1cc(F)ccc1Cl)C1SCCSC1C
InChIInChI=1S/C13H17ClFNS2/c1-8-13(18-6-5-17-8)12(16-2)10-7-9(15)3-4-11(10)14/h3-4,7-8,12-13,16H,5-6H2,1-2H3
InChIKeyOOFOIWMUXNLFDU-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299545
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 115386909
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 105394836
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 115386818
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 82770730
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114730533
[(2-chloro-5-fluorophenyl)-(2-methylcyclopropyl)methyl]hydrazine
CID 105397863
1-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114746006
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115386985
[(3,5-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259663
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
CID 105397031

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine (CID 105395374) is 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine is CNC(c1cc(F)ccc1Cl)C1SCCSC1C.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
The InChIKey is OOFOIWMUXNLFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS2/c1-8-13(18-6-5-17-8)12(16-2)10-7-9(15)3-4-11(10)14/h3-4,7-8,12-13,16H,5-6H2,1-2H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine has a molecular weight of 305.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 105395374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).