1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C13H17ClFNS — CID 112652185

IUPAC1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2cccc(F)c2Cl)CCCS1
InChIInChI=1S/C13H17ClFNS/c1-13(6-3-7-17-13)9-16-8-10-4-2-5-11(15)12(10)14/h2,4-5,16H,3,6-9H2,1H3
InChIKeyJEAXFGHELCSOFZ-UHFFFAOYSA-N
MW273.80 g/mol
LogP3.85
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 112652185) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID112652185
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC Name1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2cccc(F)c2Cl)CCCS1
InChIInChI=1S/C13H17ClFNS/c1-13(6-3-7-17-13)9-16-8-10-4-2-5-11(15)12(10)14/h2,4-5,16H,3,6-9H2,1H3
InChIKeyJEAXFGHELCSOFZ-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-3-fluorophenyl)-N-[(1-ethylcyclobutyl)methyl]methanamine
CID 114108020
1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528679
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
CID 80726014
1-(2-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528627
N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine
CID 80528835
N-[(2-methylthiolan-2-yl)methyl]-1-(1,2,3,4-tetrahydroquinolin-8-yl)methanamine
CID 80725454
1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106263585
1-(1-benzofuran-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80723834
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722454
1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106816959
2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726242

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 112652185) is 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCc2cccc(F)c2Cl)CCCS1.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is JEAXFGHELCSOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c1-13(6-3-7-17-13)9-16-8-10-4-2-5-11(15)12(10)14/h2,4-5,16H,3,6-9H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 273.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 112652185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).