N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine

C8H12BrFN2S — CID 115894735

IUPACN-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine
SMILESCC(NCCCF)c1ncc(Br)s1
InChIInChI=1S/C8H12BrFN2S/c1-6(11-4-2-3-10)8-12-5-7(9)13-8/h5-6,11H,2-4H2,1H3
InChIKeyCGGIIUSQOHCJJO-UHFFFAOYSA-N
MW267.17 g/mol
LogP2.92
Rot. Bonds5

About N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine

N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine (PubChem CID 115894735) has the molecular formula C8H12BrFN2S and a molecular weight of 267.17 g/mol. Its IUPAC name is N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine
PubChem CID115894735
Molecular FormulaC8H12BrFN2S
Molecular Weight267.17 g/mol
Exact Mass265.99
IUPAC NameN-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine
SMILESCC(NCCCF)c1ncc(Br)s1
InChIInChI=1S/C8H12BrFN2S/c1-6(11-4-2-3-10)8-12-5-7(9)13-8/h5-6,11H,2-4H2,1H3
InChIKeyCGGIIUSQOHCJJO-UHFFFAOYSA-N
XLogP2.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine (CID 115894735) is N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine is CC(NCCCF)c1ncc(Br)s1.
What is the InChIKey of N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine?
The InChIKey is CGGIIUSQOHCJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrFN2S/c1-6(11-4-2-3-10)8-12-5-7(9)13-8/h5-6,11H,2-4H2,1H3.
What are the key properties of N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine?
N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine has a molecular weight of 267.17 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 115894735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).