N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine

C13H13F4NS — CID 103823533

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F4NS/c1-2-4-19-5-3-18-9-10-6-11(13(15,16)17)8-12(14)7-10/h1,6-8,18H,3-5,9H2
InChIKeyDEOMBFDSQAJOGZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.30
Rot. Bonds6

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 103823533) has the molecular formula C13H13F4NS and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID103823533
Molecular FormulaC13H13F4NS
Molecular Weight291.31 g/mol
Exact Mass291.07
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F4NS/c1-2-4-19-5-3-18-9-10-6-11(13(15,16)17)8-12(14)7-10/h1,6-8,18H,3-5,9H2
InChIKeyDEOMBFDSQAJOGZ-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide
CID 106429150
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83306725
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115350279
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]ethoxy]acetamide
CID 106235900
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-N-methylpropanamide
CID 115282805
2-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propoxy]ethanol
CID 103992458

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine (CID 103823533) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is DEOMBFDSQAJOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NS/c1-2-4-19-5-3-18-9-10-6-11(13(15,16)17)8-12(14)7-10/h1,6-8,18H,3-5,9H2.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 291.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 103823533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).