5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine

C13H18F3NS — CID 113327389

IUPAC5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
SMILESFC(F)(F)CCCCNCCSc1ccccc1
InChIInChI=1S/C13H18F3NS/c14-13(15,16)8-4-5-9-17-10-11-18-12-6-2-1-3-7-12/h1-3,6-7,17H,4-5,8-11H2
InChIKeyUIWMYZDZXNWUOG-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.10
Rot. Bonds8

About 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine

5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine (PubChem CID 113327389) has the molecular formula C13H18F3NS and a molecular weight of 277.35 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
PubChem CID113327389
Molecular FormulaC13H18F3NS
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
SMILESFC(F)(F)CCCCNCCSc1ccccc1
InChIInChI=1S/C13H18F3NS/c14-13(15,16)8-4-5-9-17-10-11-18-12-6-2-1-3-7-12/h1-3,6-7,17H,4-5,8-11H2
InChIKeyUIWMYZDZXNWUOG-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.10
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

4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797
1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
CID 115520442
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
CID 91622723
N-(2-phenylsulfanylethyl)prop-2-en-1-amine
CID 15314258
N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 54961115
5,5,5-trifluoro-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876331

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine?
The IUPAC name of 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine (CID 113327389) is 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine?
The canonical SMILES for 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine is FC(F)(F)CCCCNCCSc1ccccc1.
What is the InChIKey of 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine?
The InChIKey is UIWMYZDZXNWUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c14-13(15,16)8-4-5-9-17-10-11-18-12-6-2-1-3-7-12/h1-3,6-7,17H,4-5,8-11H2.
What are the key properties of 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine?
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine has a molecular weight of 277.35 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine is sourced from PubChem (CID 113327389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).