2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine

C13H12BrFN2S — CID 115614858

IUPAC2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12BrFN2S/c1-9(14)6-16-7-12-8-18-13(17-12)10-2-4-11(15)5-3-10/h2-5,8,16H,1,6-7H2
InChIKeySKVRUKHOGLLLKR-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.95
Rot. Bonds5

About 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine

2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine (PubChem CID 115614858) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine
PubChem CID115614858
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12BrFN2S/c1-9(14)6-16-7-12-8-18-13(17-12)10-2-4-11(15)5-3-10/h2-5,8,16H,1,6-7H2
InChIKeySKVRUKHOGLLLKR-UHFFFAOYSA-N
XLogP3.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine
CID 113238370
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]acetic acid
CID 43628522
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-N-methylacetamide
CID 43407890
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
CID 43407823
1-(4-fluorophenyl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]ethanol
CID 110889849
1-[[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]methyl]cyclohexan-1-ol
CID 119108451
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylbutan-1-amine
CID 103460462
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-1-thiophen-3-ylethanol
CID 111440463
(2S)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-3-methylbutan-1-ol
CID 79254600
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60641301
2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine
CID 115614724
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]thiophen-3-amine
CID 66350578

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine (CID 115614858) is 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine is C=C(Br)CNCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine?
The InChIKey is SKVRUKHOGLLLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c1-9(14)6-16-7-12-8-18-13(17-12)10-2-4-11(15)5-3-10/h2-5,8,16H,1,6-7H2.
What are the key properties of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine?
2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine has a molecular weight of 327.22 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 115614858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).