2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol

C12H16F3NOS — CID 110027624

IUPAC2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol
SMILESCC(CO)N(C)Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-9(8-17)16(2)7-10-4-3-5-11(6-10)18-12(13,14)15/h3-6,9,17H,7-8H2,1-2H3
InChIKeyNBJXNUDRAGAKMP-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.11
Rot. Bonds5

About 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol

2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol (PubChem CID 110027624) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol
PubChem CID110027624
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol
SMILESCC(CO)N(C)Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-9(8-17)16(2)7-10-4-3-5-11(6-10)18-12(13,14)15/h3-6,9,17H,7-8H2,1-2H3
InChIKeyNBJXNUDRAGAKMP-UHFFFAOYSA-N
XLogP3.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(aminomethyl)phenyl]methyl-methylamino]propan-1-ol
CID 104551473
2-[(4-fluorophenyl)methyl-methylamino]propan-1-ol
CID 112701198
2-[(4-iodophenyl)methyl-methylamino]propan-1-ol
CID 115877332
2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine
CID 70607325
ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
CID 145394691
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
CID 104553979
3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenol
CID 82977466
[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 54971061
[3-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87119483
ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate
CID 66982684
4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82976724
2-[(3-chloro-2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 102848138

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol?
The IUPAC name of 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol (CID 110027624) is 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol.
What is the SMILES notation for 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol?
The canonical SMILES for 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol is CC(CO)N(C)Cc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol?
The InChIKey is NBJXNUDRAGAKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-9(8-17)16(2)7-10-4-3-5-11(6-10)18-12(13,14)15/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol?
2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol has a molecular weight of 279.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol is sourced from PubChem (CID 110027624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).