3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine

C11H13F4NS — CID 113263640

IUPAC3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESFCCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H13F4NS/c12-6-1-7-16-8-9-2-4-10(5-3-9)17-11(13,14)15/h2-5,16H,1,6-8H2
InChIKeyHPVCTTQYUTZDFO-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.75
Rot. Bonds6

About 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine

3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 113263640) has the molecular formula C11H13F4NS and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID113263640
Molecular FormulaC11H13F4NS
Molecular Weight267.29 g/mol
Exact Mass267.07
IUPAC Name3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESFCCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H13F4NS/c12-6-1-7-16-8-9-2-4-10(5-3-9)17-11(13,14)15/h2-5,16H,1,6-8H2
InChIKeyHPVCTTQYUTZDFO-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115580174
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
CID 55090515
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 29053761
2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63476546

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (CID 113263640) is 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is FCCCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is HPVCTTQYUTZDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NS/c12-6-1-7-16-8-9-2-4-10(5-3-9)17-11(13,14)15/h2-5,16H,1,6-8H2.
What are the key properties of 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 267.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 113263640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).