4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine

C11H16F3NO — CID 81344002

IUPAC4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine
SMILESCc1ccc(C(C)NCCCC(F)(F)F)o1
InChIInChI=1S/C11H16F3NO/c1-8-4-5-10(16-8)9(2)15-7-3-6-11(12,13)14/h4-5,9,15H,3,6-7H2,1-2H3
InChIKeyYSUHHQYQCKACTI-UHFFFAOYSA-N
MW235.25 g/mol
LogP3.58
Rot. Bonds5

About 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine

4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine (PubChem CID 81344002) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine
PubChem CID81344002
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine
SMILESCc1ccc(C(C)NCCCC(F)(F)F)o1
InChIInChI=1S/C11H16F3NO/c1-8-4-5-10(16-8)9(2)15-7-3-6-11(12,13)14/h4-5,9,15H,3,6-7H2,1-2H3
InChIKeyYSUHHQYQCKACTI-UHFFFAOYSA-N
XLogP3.58
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine (CID 81344002) is 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine is Cc1ccc(C(C)NCCCC(F)(F)F)o1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine?
The InChIKey is YSUHHQYQCKACTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO/c1-8-4-5-10(16-8)9(2)15-7-3-6-11(12,13)14/h4-5,9,15H,3,6-7H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine?
4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine has a molecular weight of 235.25 g/mol, XLogP of 3.58, 5 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-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine is sourced from PubChem (CID 81344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).