N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

C9H10BrClF3NS — CID 102836982

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H10BrClF3NS/c10-7-4-6(16-8(7)11)5-15-3-1-2-9(12,13)14/h4,15H,1-3,5H2
InChIKeyIZPQWIYVIYEVPQ-UHFFFAOYSA-N
MW336.60 g/mol
LogP4.60
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 102836982) has the molecular formula C9H10BrClF3NS and a molecular weight of 336.60 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID102836982
Molecular FormulaC9H10BrClF3NS
Molecular Weight336.60 g/mol
Exact Mass334.94
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H10BrClF3NS/c10-7-4-6(16-8(7)11)5-15-3-1-2-9(12,13)14/h4,15H,1-3,5H2
InChIKeyIZPQWIYVIYEVPQ-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.60
LogP ≤ 54.60
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-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 102836982) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is IZPQWIYVIYEVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClF3NS/c10-7-4-6(16-8(7)11)5-15-3-1-2-9(12,13)14/h4,15H,1-3,5H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 336.60 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 102836982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).