1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine

C10H11BrClF4NS — CID 80532021

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)F
InChIInChI=1S/C10H11BrClF4NS/c1-2-3-17-7(10(15,16)9(13)14)6-4-5(12)8(11)18-6/h4,7,9,17H,2-3H2,1H3
InChIKeyJOAQQZJZYVRBDF-UHFFFAOYSA-N
MW368.62 g/mol
LogP5.11
Rot. Bonds6

About 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine

1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine (PubChem CID 80532021) has the molecular formula C10H11BrClF4NS and a molecular weight of 368.62 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
PubChem CID80532021
Molecular FormulaC10H11BrClF4NS
Molecular Weight368.62 g/mol
Exact Mass366.94
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)F
InChIInChI=1S/C10H11BrClF4NS/c1-2-3-17-7(10(15,16)9(13)14)6-4-5(12)8(11)18-6/h4,7,9,17H,2-3H2,1H3
InChIKeyJOAQQZJZYVRBDF-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.62
LogP ≤ 55.11
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)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine (CID 80532021) is 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine is CCCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)F.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
The InChIKey is JOAQQZJZYVRBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClF4NS/c1-2-3-17-7(10(15,16)9(13)14)6-4-5(12)8(11)18-6/h4,7,9,17H,2-3H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine has a molecular weight of 368.62 g/mol, XLogP of 5.11, 6 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)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine is sourced from PubChem (CID 80532021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).