1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine

C14H19ClFNS — CID 80723574

IUPAC1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1(C)CCCS1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNS/c1-10(12-5-4-11(16)8-13(12)15)17-9-14(2)6-3-7-18-14/h4-5,8,10,17H,3,6-7,9H2,1-2H3
InChIKeyPGEUXPJUGBBGBM-UHFFFAOYSA-N
MW287.83 g/mol
LogP4.42
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine

1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 80723574) has the molecular formula C14H19ClFNS and a molecular weight of 287.83 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID80723574
Molecular FormulaC14H19ClFNS
Molecular Weight287.83 g/mol
Exact Mass287.09
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1(C)CCCS1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNS/c1-10(12-5-4-11(16)8-13(12)15)17-9-14(2)6-3-7-18-14/h4-5,8,10,17H,3,6-7,9H2,1-2H3
InChIKeyPGEUXPJUGBBGBM-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 80726555
1-[[1-(2-chloro-4-fluorophenyl)ethylamino]methyl]cycloheptan-1-ol
CID 65123525
1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80527896
N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
CID 80527826
2-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]naphthalen-1-ol
CID 80725546
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
1-(2,5-difluorophenyl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol
CID 80722671
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
1-(furan-3-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80725439
N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline
CID 80725736
N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 80726715
4-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-2-ol
CID 64911537

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (CID 80723574) is 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine is CC(NCC1(C)CCCS1)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is PGEUXPJUGBBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNS/c1-10(12-5-4-11(16)8-13(12)15)17-9-14(2)6-3-7-18-14/h4-5,8,10,17H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 287.83 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 80723574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).