1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine

C14H19ClFNS — CID 105397023

IUPAC1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C14H19ClFNS/c1-17-14(8-10-4-6-18-7-5-10)12-9-11(16)2-3-13(12)15/h2-3,9-10,14,17H,4-8H2,1H3
InChIKeyGJPQUZFGQGGKLQ-UHFFFAOYSA-N
MW287.83 g/mol
LogP4.27
Rot. Bonds4

About 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine

1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine (PubChem CID 105397023) has the molecular formula C14H19ClFNS and a molecular weight of 287.83 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine
PubChem CID105397023
Molecular FormulaC14H19ClFNS
Molecular Weight287.83 g/mol
Exact Mass287.09
IUPAC Name1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C14H19ClFNS/c1-17-14(8-10-4-6-18-7-5-10)12-9-11(16)2-3-13(12)15/h2-3,9-10,14,17H,4-8H2,1H3
InChIKeyGJPQUZFGQGGKLQ-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105176539
1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105133234
N-ethyl-1-(5-fluoro-2-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105142551
N-methyl-1-(2-methylthiophen-3-yl)-2-(thian-4-yl)ethanamine
CID 102840644
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine
CID 102757909
1-(2-chloro-5-fluorophenyl)-N-methyl-2-methylsulfanylethanamine
CID 105394877
1-(2-chloro-5-fluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 102622980
1-(2-chloro-5-fluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 105396910
N-methyl-1-phenyl-2-(thian-4-yl)ethanamine
CID 105083854
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 105394836
1-(4-methoxy-2-methylphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105115477
N-methyl-1-(4-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105092320

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine (CID 105397023) is 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine is CNC(CC1CCSCC1)c1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine?
The InChIKey is GJPQUZFGQGGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNS/c1-17-14(8-10-4-6-18-7-5-10)12-9-11(16)2-3-13(12)15/h2-3,9-10,14,17H,4-8H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine?
1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine has a molecular weight of 287.83 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105397023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).