N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine

C15H20F3NOS — CID 79370705

IUPACN-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCOC1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NOS/c1-2-19-10-12-4-3-9-20-14(12)11-5-7-13(8-6-11)21-15(16,17)18/h5-8,12,14,19H,2-4,9-10H2,1H3
InChIKeyXYMKSAWTOVZEAX-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.38
Rot. Bonds5

About N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine

N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine (PubChem CID 79370705) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine
PubChem CID79370705
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC NameN-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCOC1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NOS/c1-2-19-10-12-4-3-9-20-14(12)11-5-7-13(8-6-11)21-15(16,17)18/h5-8,12,14,19H,2-4,9-10H2,1H3
InChIKeyXYMKSAWTOVZEAX-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(4-methylsulfanylphenyl)oxolan-3-yl]methyl]ethanamine
CID 79368622
N-[[2-(4-tert-butylphenyl)oxolan-3-yl]methyl]ethanamine
CID 79368719
N-[[2-(2-methylphenyl)oxan-3-yl]methyl]ethanamine
CID 79364725
N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]ethanamine
CID 79365813
N-[(2-naphthalen-1-yloxan-3-yl)methyl]ethanamine
CID 79365816
N-[[2-[4-(methoxymethyl)phenyl]oxolan-3-yl]methyl]ethanamine
CID 79368430
N-[[2-(4-chlorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
CID 79364574
N-[[2-(4-propan-2-yloxyphenyl)oxan-3-yl]methyl]propan-1-amine
CID 79370721
N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine
CID 83241190
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 81440274
N-[[2-(2-chloro-6-methoxyphenyl)oxan-3-yl]methyl]ethanamine
CID 104819149
N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine
CID 79365268

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine (CID 79370705) is N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine is CCNCC1CCCOC1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine?
The InChIKey is XYMKSAWTOVZEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-2-19-10-12-4-3-9-20-14(12)11-5-7-13(8-6-11)21-15(16,17)18/h5-8,12,14,19H,2-4,9-10H2,1H3.
What are the key properties of N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine?
N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine has a molecular weight of 319.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(trifluoromethylsulfanyl)phenyl]oxan-3-yl]methyl]ethanamine is sourced from PubChem (CID 79370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).