N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine

C10H13ClF3NS — CID 102976653

IUPACN-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1csc(Cl)c1
InChIInChI=1S/C10H13ClF3NS/c1-7(8-5-9(11)16-6-8)15-4-2-3-10(12,13)14/h5-7,15H,2-4H2,1H3
InChIKeyNIPSQSMJSXTLIP-UHFFFAOYSA-N
MW271.74 g/mol
LogP4.39
Rot. Bonds5

About N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 102976653) has the molecular formula C10H13ClF3NS and a molecular weight of 271.74 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID102976653
Molecular FormulaC10H13ClF3NS
Molecular Weight271.74 g/mol
Exact Mass271.04
IUPAC NameN-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1csc(Cl)c1
InChIInChI=1S/C10H13ClF3NS/c1-7(8-5-9(11)16-6-8)15-4-2-3-10(12,13)14/h5-7,15H,2-4H2,1H3
InChIKeyNIPSQSMJSXTLIP-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 102976653) is N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine is CC(NCCCC(F)(F)F)c1csc(Cl)c1.
What is the InChIKey of N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is NIPSQSMJSXTLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3NS/c1-7(8-5-9(11)16-6-8)15-4-2-3-10(12,13)14/h5-7,15H,2-4H2,1H3.
What are the key properties of N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 271.74 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 102976653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).