4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine

C8H16F3NOS — CID 63856103

IUPAC4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine
SMILESCOCCCSC(C(C)N)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(12)7(8(9,10)11)14-5-3-4-13-2/h6-7H,3-5,12H2,1-2H3
InChIKeyLIGWAIGYMBKEMI-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.03
Rot. Bonds6

About 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine

4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine (PubChem CID 63856103) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine
PubChem CID63856103
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine
SMILESCOCCCSC(C(C)N)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(12)7(8(9,10)11)14-5-3-4-13-2/h6-7H,3-5,12H2,1-2H3
InChIKeyLIGWAIGYMBKEMI-UHFFFAOYSA-N
XLogP2.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(3-methoxypropylsulfanyl)butan-1-ol
CID 64899616
(2S)-5-methoxypentan-2-amine
CID 93315322
2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane
CID 64758526
2-(4-methoxybutylsulfanyl)propan-1-ol
CID 115687888
3-amino-2-(3-methoxypropylsulfanyl)-5-methylhexan-1-ol
CID 114370499
1,1,1-trifluoro-2-N-(2-methoxyethyl)-2-N-propan-2-ylbutane-2,3-diamine
CID 82948918
2-(3-methoxypropylsulfanyl)-N-methylpropan-1-amine
CID 63857263
2-(3-methoxypropylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 63856526
1,1,1-trifluoro-5-methoxy-3-methylpentan-2-amine
CID 105044294
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812
4-(3-methoxypropylsulfanyl)butan-1-amine
CID 63856674
1-(4-ethylphenyl)-2-(3-methoxypropylsulfanyl)propan-1-amine
CID 64626253

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine (CID 63856103) is 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine is COCCCSC(C(C)N)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine?
The InChIKey is LIGWAIGYMBKEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-6(12)7(8(9,10)11)14-5-3-4-13-2/h6-7H,3-5,12H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine?
4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine has a molecular weight of 231.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methoxypropylsulfanyl)butan-2-amine is sourced from PubChem (CID 63856103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).