N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine

C15H16F3NS — CID 63185029

IUPACN-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)c(F)c1)c1cc(C)sc1C
InChIInChI=1S/C15H16F3NS/c1-4-19-15(11-5-8(2)20-9(11)3)10-6-12(16)14(18)13(17)7-10/h5-7,15,19H,4H2,1-3H3
InChIKeyVLGOYZJCRIOPOA-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.48
Rot. Bonds4

About N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine

N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 63185029) has the molecular formula C15H16F3NS and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID63185029
Molecular FormulaC15H16F3NS
Molecular Weight299.36 g/mol
Exact Mass299.10
IUPAC NameN-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)c(F)c1)c1cc(C)sc1C
InChIInChI=1S/C15H16F3NS/c1-4-19-15(11-5-8(2)20-9(11)3)10-6-12(16)14(18)13(17)7-10/h5-7,15,19H,4H2,1-3H3
InChIKeyVLGOYZJCRIOPOA-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methanol
CID 63186629
N-[(2,5-dimethylthiophen-3-yl)-pyridin-3-ylmethyl]ethanamine
CID 43491878
N-[(2,5-dichlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 43491967
N-[1,3-dihydro-2-benzofuran-5-yl-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 63731219
N-[(3-fluoro-4-pyridinyl)-(3,4,5-trifluorophenyl)methyl]ethanamine
CID 104738170
N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 81110568
N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 80645044
N-[(2,5-dimethylthiophen-3-yl)-(4-methoxythiophen-2-yl)methyl]ethanamine
CID 81128007
N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 43496871
N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
CID 114687378
N-[furan-2-yl-(3,4,5-trifluorophenyl)methyl]ethanamine
CID 63185696
N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950442

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine (CID 63185029) is N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine is CCNC(c1cc(F)c(F)c(F)c1)c1cc(C)sc1C.
What is the InChIKey of N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is VLGOYZJCRIOPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NS/c1-4-19-15(11-5-8(2)20-9(11)3)10-6-12(16)14(18)13(17)7-10/h5-7,15,19H,4H2,1-3H3.
What are the key properties of N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 299.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylthiophen-3-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 63185029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).