3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial

C11H12ClF2NS — CID 142352413

IUPAC3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial
SMILESCNCC(CC=S)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C11H12ClF2NS/c1-15-6-7(2-3-16)11-9(13)4-8(12)5-10(11)14/h3-5,7,15H,2,6H2,1H3
InChIKeyLVDQYCQUDXQFLM-UHFFFAOYSA-N
MW263.74 g/mol
LogP3.31
Rot. Bonds5

About 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial

3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial (PubChem CID 142352413) has the molecular formula C11H12ClF2NS and a molecular weight of 263.74 g/mol. Its IUPAC name is 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial.

Molecular Properties

Compound Name3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial
PubChem CID142352413
Molecular FormulaC11H12ClF2NS
Molecular Weight263.74 g/mol
Exact Mass263.03
IUPAC Name3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial
SMILESCNCC(CC=S)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C11H12ClF2NS/c1-15-6-7(2-3-16)11-9(13)4-8(12)5-10(11)14/h3-5,7,15H,2,6H2,1H3
InChIKeyLVDQYCQUDXQFLM-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.74
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,6-difluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859147
3-[2,6-difluoro-4-(2-hydroxypropan-2-yloxy)phenyl]-4-(methylamino)butanethial;ethene;1-(4-ethylphenyl)-N-methylmethanamine;methanol
CID 142352406
3-(4-chloro-2-fluorophenyl)-N-methyl-2-phenylpropan-1-amine
CID 81024440
2-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049778
3-(5-chloro-2-fluorophenyl)-N-methyl-2-phenylpropan-1-amine
CID 103049752
2-(4-chlorophenyl)-3-(2,5-difluorophenyl)-N-methylpropan-1-amine
CID 79441418
3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-methylpropan-1-amine
CID 103049776
3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 81015779
3-(4-chlorophenyl)butanethial
CID 58279670
4-chloro-2,6-difluoro-N-methylaniline
CID 21161260
3-(4-chlorophenyl)-2-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79440300
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 114858886

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial?
The IUPAC name of 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial (CID 142352413) is 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial.
What is the SMILES notation for 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial?
The canonical SMILES for 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial is CNCC(CC=S)c1c(F)cc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial?
The InChIKey is LVDQYCQUDXQFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NS/c1-15-6-7(2-3-16)11-9(13)4-8(12)5-10(11)14/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial?
3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial has a molecular weight of 263.74 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-difluorophenyl)-4-(methylamino)butanethial is sourced from PubChem (CID 142352413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).