1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

C13H18ClFN2S — CID 114487766

IUPAC1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCSC1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2S/c1-17(9-5-6-18-8-9)12(7-16)10-3-2-4-11(14)13(10)15/h2-4,9,12H,5-8,16H2,1H3
InChIKeyJKMSTMRYIYOCSE-UHFFFAOYSA-N
MW288.82 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 114487766) has the molecular formula C13H18ClFN2S and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID114487766
Molecular FormulaC13H18ClFN2S
Molecular Weight288.82 g/mol
Exact Mass288.09
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCSC1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2S/c1-17(9-5-6-18-8-9)12(7-16)10-3-2-4-11(14)13(10)15/h2-4,9,12H,5-8,16H2,1H3
InChIKeyJKMSTMRYIYOCSE-UHFFFAOYSA-N
XLogP2.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-4-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114064022
1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 79982911
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 114487930
1-(2,5-dimethylthiophen-3-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 54977279
1-(3-chloro-2-fluorophenyl)-N-cyclopropyl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 114487836
1-(2-chlorophenyl)-N-cyclohexyl-N-methylethane-1,2-diamine
CID 43180386
1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 43296464
1-(2,3-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 63667565
1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 83089582
1-(3-bromofuran-2-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 106885592
1-(2,3-difluorophenyl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 63669450
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 115350832

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (CID 114487766) is 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is CN(C1CCSC1)C(CN)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is JKMSTMRYIYOCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2S/c1-17(9-5-6-18-8-9)12(7-16)10-3-2-4-11(14)13(10)15/h2-4,9,12H,5-8,16H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 288.82 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 114487766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).