N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine

C11H16F3NS — CID 114749206

IUPACN-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCCCc1cc(CNCC(F)(F)F)cs1
InChIInChI=1S/C11H16F3NS/c1-2-3-4-10-5-9(7-16-10)6-15-8-11(12,13)14/h5,7,15H,2-4,6,8H2,1H3
InChIKeyCTKSESLATQTSIS-UHFFFAOYSA-N
MW251.32 g/mol
LogP3.74
Rot. Bonds6

About N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine

N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 114749206) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID114749206
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC NameN-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCCCc1cc(CNCC(F)(F)F)cs1
InChIInChI=1S/C11H16F3NS/c1-2-3-4-10-5-9(7-16-10)6-15-8-11(12,13)14/h5,7,15H,2-4,6,8H2,1H3
InChIKeyCTKSESLATQTSIS-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine (CID 114749206) is N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine is CCCCc1cc(CNCC(F)(F)F)cs1.
What is the InChIKey of N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is CTKSESLATQTSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c1-2-3-4-10-5-9(7-16-10)6-15-8-11(12,13)14/h5,7,15H,2-4,6,8H2,1H3.
What are the key properties of N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 251.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 114749206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).