4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine

C9H16F3NS — CID 106427682

IUPAC4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
SMILESC=CCSCCNCCCC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-2-7-14-8-6-13-5-3-4-9(10,11)12/h2,13H,1,3-8H2
InChIKeyMVIFUXNTOZILEA-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.84
Rot. Bonds8

About 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine

4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine (PubChem CID 106427682) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
PubChem CID106427682
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
SMILESC=CCSCCNCCCC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-2-7-14-8-6-13-5-3-4-9(10,11)12/h2,13H,1,3-8H2
InChIKeyMVIFUXNTOZILEA-UHFFFAOYSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6,6-trifluoro-N-(2-prop-2-enylsulfanylethyl)hexan-2-amine
CID 104925082
1,1-difluoro-N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 106425391
2-fluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427472
3-fluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427514
2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427545
2,2-difluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427794
3,3,3-trifluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427931
2-prop-2-enylsulfanyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106428159
N-[2-(trifluoromethylsulfanyl)ethyl]hept-6-en-1-amine
CID 106429121
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-1-amine
CID 106429395
N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615241
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 116615772

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine (CID 106427682) is 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine is C=CCSCCNCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The InChIKey is MVIFUXNTOZILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-2-7-14-8-6-13-5-3-4-9(10,11)12/h2,13H,1,3-8H2.
What are the key properties of 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine has a molecular weight of 227.29 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 106427682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).