1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine

C14H14F3NS — CID 62811684

IUPAC1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine
SMILESCCCC(N)c1ccc(-c2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C14H14F3NS/c1-2-3-11(18)13-5-4-12(19-13)8-6-9(15)14(17)10(16)7-8/h4-7,11H,2-3,18H2,1H3
InChIKeyUGZDQXFEVNMRBH-UHFFFAOYSA-N
MW285.33 g/mol
LogP4.63
Rot. Bonds4

About 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine

1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine (PubChem CID 62811684) has the molecular formula C14H14F3NS and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine
PubChem CID62811684
Molecular FormulaC14H14F3NS
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine
SMILESCCCC(N)c1ccc(-c2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C14H14F3NS/c1-2-3-11(18)13-5-4-12(19-13)8-6-9(15)14(17)10(16)7-8/h4-7,11H,2-3,18H2,1H3
InChIKeyUGZDQXFEVNMRBH-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine?
The IUPAC name of 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine (CID 62811684) is 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine?
The canonical SMILES for 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine is CCCC(N)c1ccc(-c2cc(F)c(F)c(F)c2)s1.
What is the InChIKey of 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine?
The InChIKey is UGZDQXFEVNMRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NS/c1-2-3-11(18)13-5-4-12(19-13)8-6-9(15)14(17)10(16)7-8/h4-7,11H,2-3,18H2,1H3.
What are the key properties of 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine?
1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine has a molecular weight of 285.33 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine is sourced from PubChem (CID 62811684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).