2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

C8H14F3NS — CID 106429092

IUPAC2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESC=C(CC)CNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-7(2)6-12-4-5-13-8(9,10)11/h12H,2-6H2,1H3
InChIKeyCLMHWOJLGUSEBR-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.80
Rot. Bonds6

About 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (PubChem CID 106429092) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
PubChem CID106429092
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESC=C(CC)CNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-7(2)6-12-4-5-13-8(9,10)11/h12H,2-6H2,1H3
InChIKeyCLMHWOJLGUSEBR-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.80
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

3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 106429265
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-1-amine
CID 106429395
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106547002
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 114616982
2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine
CID 66046183
2-methylidene-N-(3-methylsulfanylpropyl)butan-1-amine
CID 66046184
2-methylidene-N-(2-methyl-3-methylsulfanylpropyl)butan-1-amine
CID 66046185
3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine
CID 114472312
3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 114472313
3-methyl-N-(2-methylsulfanylpropyl)but-3-en-1-amine
CID 114472550
3-methyl-N-(4-methylsulfanylbutyl)but-3-en-1-amine
CID 114472574
3-methyl-N-(3-methylsulfanylbutyl)but-3-en-1-amine
CID 114472583

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (CID 106429092) is 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is C=C(CC)CNCCSC(F)(F)F.
What is the InChIKey of 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The InChIKey is CLMHWOJLGUSEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-3-7(2)6-12-4-5-13-8(9,10)11/h12H,2-6H2,1H3.
What are the key properties of 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 106429092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).