1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine

C14H12F5NS — CID 115564753

IUPAC1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine
SMILESCCCC(N)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C14H12F5NS/c1-2-3-6(20)7-4-5-8(21-7)9-10(15)12(17)14(19)13(18)11(9)16/h4-6H,2-3,20H2,1H3
InChIKeyKHSNWNPVQUWBHB-UHFFFAOYSA-N
MW321.31 g/mol
LogP4.91
Rot. Bonds4

About 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine

1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine (PubChem CID 115564753) has the molecular formula C14H12F5NS and a molecular weight of 321.31 g/mol. Its IUPAC name is 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine
PubChem CID115564753
Molecular FormulaC14H12F5NS
Molecular Weight321.31 g/mol
Exact Mass321.06
IUPAC Name1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine
SMILESCCCC(N)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C14H12F5NS/c1-2-3-6(20)7-4-5-8(21-7)9-10(15)12(17)14(19)13(18)11(9)16/h4-6H,2-3,20H2,1H3
InChIKeyKHSNWNPVQUWBHB-UHFFFAOYSA-N
XLogP4.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]butan-1-amine
CID 62811684
1-[5-(2-fluoro-5-methylphenyl)thiophen-2-yl]butan-1-amine
CID 43154475
1-[5-(2-chloro-4-fluorophenyl)thiophen-2-yl]butan-1-amine
CID 43154322
1-[5-(4-bromo-2-fluorophenyl)thiophen-2-yl]butan-1-amine
CID 43363461
1-[5-(2-iodophenyl)thiophen-2-yl]butan-1-amine
CID 43154404
1-(5-pyridin-3-ylthiophen-2-yl)butan-1-amine
CID 70832725
(1R)-1-(5-ethylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171211735
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine
CID 43154441
1-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]butan-1-amine
CID 107586221
1-[5-[3-bromo-5-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine
CID 65491239
1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-amine
CID 81274603
1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine
CID 55119174

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine?
The IUPAC name of 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine (CID 115564753) is 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine?
The canonical SMILES for 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine is CCCC(N)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine?
The InChIKey is KHSNWNPVQUWBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5NS/c1-2-3-6(20)7-4-5-8(21-7)9-10(15)12(17)14(19)13(18)11(9)16/h4-6H,2-3,20H2,1H3.
What are the key properties of 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine?
1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine has a molecular weight of 321.31 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]butan-1-amine is sourced from PubChem (CID 115564753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).