4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine

C7H14F3NS — CID 115513722

IUPAC4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine
SMILESCSCCNCCCC(F)(F)F
InChIInChI=1S/C7H14F3NS/c1-12-6-5-11-4-2-3-7(8,9)10/h11H,2-6H2,1H3
InChIKeyCZIPXOGBYQLVCV-UHFFFAOYSA-N
MW201.26 g/mol
LogP2.28
Rot. Bonds6

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

4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine (PubChem CID 115513722) has the molecular formula C7H14F3NS and a molecular weight of 201.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine
PubChem CID115513722
Molecular FormulaC7H14F3NS
Molecular Weight201.26 g/mol
Exact Mass201.08
IUPAC Name4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine
SMILESCSCCNCCCC(F)(F)F
InChIInChI=1S/C7H14F3NS/c1-12-6-5-11-4-2-3-7(8,9)10/h11H,2-6H2,1H3
InChIKeyCZIPXOGBYQLVCV-UHFFFAOYSA-N
XLogP2.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 52.28
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

N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
CID 115520274
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
3,3-dimethyl-N-(5,5,5-trifluoropentyl)butan-1-amine
CID 115517334
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
N-(4,4,4-trifluorobutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 115520284
4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588
N'-tert-butyl-N-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115520149
N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide
CID 106336415
N-(2-methylsulfanylethyl)decan-1-amine
CID 60669485
4-(2-methylsulfanylethylamino)butan-1-ol
CID 63964871
4,4,4-trifluoro-N-(4-methoxybutyl)butan-1-amine
CID 115513641
N-(3-ethoxypropyl)-4,4,4-trifluorobutan-1-amine
CID 115513495

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine (CID 115513722) is 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine is CSCCNCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine?
The InChIKey is CZIPXOGBYQLVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NS/c1-12-6-5-11-4-2-3-7(8,9)10/h11H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine?
4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine has a molecular weight of 201.26 g/mol, XLogP of 2.28, 6 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-methylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 115513722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).