3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol

C12H17ClFNOS — CID 103684950

IUPAC3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNOS/c1-8(12(7-16)17-2)15-6-9-10(13)4-3-5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3
InChIKeyMUIDIXPGRUWSBW-UHFFFAOYSA-N
MW277.79 g/mol
LogP2.68
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 103684950) has the molecular formula C12H17ClFNOS and a molecular weight of 277.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID103684950
Molecular FormulaC12H17ClFNOS
Molecular Weight277.79 g/mol
Exact Mass277.07
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNOS/c1-8(12(7-16)17-2)15-6-9-10(13)4-3-5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3
InChIKeyMUIDIXPGRUWSBW-UHFFFAOYSA-N
XLogP2.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol
CID 130205125
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28517521
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
N-[(2-chloro-6-fluorophenyl)methyl]heptan-4-amine
CID 146174762
N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981738
2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
CID 106160499
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol (CID 103684950) is 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MUIDIXPGRUWSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNOS/c1-8(12(7-16)17-2)15-6-9-10(13)4-3-5-11(9)14/h3-5,8,12,15-16H,6-7H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 277.79 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103684950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).