1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine

C9H9BrClF4NS — CID 80531156

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
SMILESCCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)F
InChIInChI=1S/C9H9BrClF4NS/c1-2-16-6(9(14,15)8(12)13)5-3-4(11)7(10)17-5/h3,6,8,16H,2H2,1H3
InChIKeyBUPRWNGUEGSSQW-UHFFFAOYSA-N
MW354.59 g/mol
LogP4.72
Rot. Bonds5

About 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine

1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 80531156) has the molecular formula C9H9BrClF4NS and a molecular weight of 354.59 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID80531156
Molecular FormulaC9H9BrClF4NS
Molecular Weight354.59 g/mol
Exact Mass352.93
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
SMILESCCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)F
InChIInChI=1S/C9H9BrClF4NS/c1-2-16-6(9(14,15)8(12)13)5-3-4(11)7(10)17-5/h3,6,8,16H,2H2,1H3
InChIKeyBUPRWNGUEGSSQW-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine (CID 80531156) is 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine is CCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)F.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is BUPRWNGUEGSSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF4NS/c1-2-16-6(9(14,15)8(12)13)5-3-4(11)7(10)17-5/h3,6,8,16H,2H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 354.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 80531156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).