N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine

C12H16BrF4NOS — CID 103475928

IUPACN-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)C(F)F)c1cscc1Br
InChIInChI=1S/C12H16BrF4NOS/c1-2-3-18-10(8-5-20-6-9(8)13)4-19-7-12(16,17)11(14)15/h5-6,10-11,18H,2-4,7H2,1H3
InChIKeyVBDXXFIGEHOUIY-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.47
Rot. Bonds9

About N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine

N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine (PubChem CID 103475928) has the molecular formula C12H16BrF4NOS and a molecular weight of 378.23 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine
PubChem CID103475928
Molecular FormulaC12H16BrF4NOS
Molecular Weight378.23 g/mol
Exact Mass377.01
IUPAC NameN-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)C(F)F)c1cscc1Br
InChIInChI=1S/C12H16BrF4NOS/c1-2-3-18-10(8-5-20-6-9(8)13)4-19-7-12(16,17)11(14)15/h5-6,10-11,18H,2-4,7H2,1H3
InChIKeyVBDXXFIGEHOUIY-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine (CID 103475928) is N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine is CCCNC(COCC(F)(F)C(F)F)c1cscc1Br.
What is the InChIKey of N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine?
The InChIKey is VBDXXFIGEHOUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF4NOS/c1-2-3-18-10(8-5-20-6-9(8)13)4-19-7-12(16,17)11(14)15/h5-6,10-11,18H,2-4,7H2,1H3.
What are the key properties of N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine?
N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine has a molecular weight of 378.23 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethyl]propan-1-amine is sourced from PubChem (CID 103475928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).