N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine

C12H15F2NS — CID 107132101

IUPACN-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESFc1ccc(F)c(CNCC2CCSC2)c1
InChIInChI=1S/C12H15F2NS/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyYSSIYNLPJWABPR-UHFFFAOYSA-N
MW243.32 g/mol
LogP2.81
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107132101) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107132101
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC NameN-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESFc1ccc(F)c(CNCC2CCSC2)c1
InChIInChI=1S/C12H15F2NS/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyYSSIYNLPJWABPR-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295164
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131138
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
CID 107295415
[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
4-fluoro-2-(thiolan-3-ylmethyl)aniline
CID 105465149
N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
CID 125142903
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]methanamine
CID 62733927
1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]methanamine
CID 43317286

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107132101) is N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine is Fc1ccc(F)c(CNCC2CCSC2)c1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is YSSIYNLPJWABPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 243.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107132101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).