1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine

C15H16F3NS — CID 103792753

IUPAC1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
SMILESCCCC(NCc1cc(F)c(F)cc1F)c1cccs1
InChIInChI=1S/C15H16F3NS/c1-2-4-14(15-5-3-6-20-15)19-9-10-7-12(17)13(18)8-11(10)16/h3,5-8,14,19H,2,4,9H2,1H3
InChIKeyWVEREPIAEYBJLF-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.80
Rot. Bonds6

About 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine

1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine (PubChem CID 103792753) has the molecular formula C15H16F3NS and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
PubChem CID103792753
Molecular FormulaC15H16F3NS
Molecular Weight299.36 g/mol
Exact Mass299.10
IUPAC Name1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
SMILESCCCC(NCc1cc(F)c(F)cc1F)c1cccs1
InChIInChI=1S/C15H16F3NS/c1-2-4-14(15-5-3-6-20-15)19-9-10-7-12(17)13(18)8-11(10)16/h3,5-8,14,19H,2,4,9H2,1H3
InChIKeyWVEREPIAEYBJLF-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-4-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102876330
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528
N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 81436822
N-[(2,4-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057095
1-thiophen-2-yl-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63454808
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide
CID 102664298
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828
N-[(5-methyl-3-pyridinyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102794806
N-(1-thiophen-2-ylbutyl)decan-1-amine
CID 63491380
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine?
The IUPAC name of 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine (CID 103792753) is 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine?
The canonical SMILES for 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine is CCCC(NCc1cc(F)c(F)cc1F)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine?
The InChIKey is WVEREPIAEYBJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NS/c1-2-4-14(15-5-3-6-20-15)19-9-10-7-12(17)13(18)8-11(10)16/h3,5-8,14,19H,2,4,9H2,1H3.
What are the key properties of 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine?
1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine has a molecular weight of 299.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 103792753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).