N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

C13H20F3NS — CID 81499043

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)c1ccc(CNCCCC(F)(F)F)s1
InChIInChI=1S/C13H20F3NS/c1-12(2,3)11-6-5-10(18-11)9-17-8-4-7-13(14,15)16/h5-6,17H,4,7-9H2,1-3H3
InChIKeyFOKZUGTZMSAKBD-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.48
Rot. Bonds5

About N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 81499043) has the molecular formula C13H20F3NS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID81499043
Molecular FormulaC13H20F3NS
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)c1ccc(CNCCCC(F)(F)F)s1
InChIInChI=1S/C13H20F3NS/c1-12(2,3)11-6-5-10(18-11)9-17-8-4-7-13(14,15)16/h5-6,17H,4,7-9H2,1-3H3
InChIKeyFOKZUGTZMSAKBD-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.48
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 N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 81499043) is N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is CC(C)(C)c1ccc(CNCCCC(F)(F)F)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is FOKZUGTZMSAKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NS/c1-12(2,3)11-6-5-10(18-11)9-17-8-4-7-13(14,15)16/h5-6,17H,4,7-9H2,1-3H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 279.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 81499043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).