4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine

C8H9F3INS — CID 104992957

IUPAC4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)c1csc(I)c1
InChIInChI=1S/C8H9F3INS/c9-8(10,11)2-1-6(13)5-3-7(12)14-4-5/h3-4,6H,1-2,13H2
InChIKeyPNYXPFZHZCPGPR-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.69
Rot. Bonds3

About 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine

4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine (PubChem CID 104992957) has the molecular formula C8H9F3INS and a molecular weight of 335.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine
PubChem CID104992957
Molecular FormulaC8H9F3INS
Molecular Weight335.13 g/mol
Exact Mass334.95
IUPAC Name4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)c1csc(I)c1
InChIInChI=1S/C8H9F3INS/c9-8(10,11)2-1-6(13)5-3-7(12)14-4-5/h3-4,6H,1-2,13H2
InChIKeyPNYXPFZHZCPGPR-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine (CID 104992957) is 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine is NC(CCC(F)(F)F)c1csc(I)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine?
The InChIKey is PNYXPFZHZCPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3INS/c9-8(10,11)2-1-6(13)5-3-7(12)14-4-5/h3-4,6H,1-2,13H2.
What are the key properties of 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine?
4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine has a molecular weight of 335.13 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(5-iodothiophen-3-yl)butan-1-amine is sourced from PubChem (CID 104992957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).