1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C11H11BrFN3S — CID 114020283

IUPAC1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C11H11BrFN3S/c1-2-9(14)11-16-15-10(17-11)6-3-4-8(13)7(12)5-6/h3-5,9H,2,14H2,1H3
InChIKeyJZLUUDFXZWSTAP-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.52
Rot. Bonds3

About 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 114020283) has the molecular formula C11H11BrFN3S and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID114020283
Molecular FormulaC11H11BrFN3S
Molecular Weight316.20 g/mol
Exact Mass314.98
IUPAC Name1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C11H11BrFN3S/c1-2-9(14)11-16-15-10(17-11)6-3-4-8(13)7(12)5-6/h3-5,9H,2,14H2,1H3
InChIKeyJZLUUDFXZWSTAP-UHFFFAOYSA-N
XLogP3.52
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
CID 107958082
1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 82890680
1-[5-(3-bromo-4-fluorophenyl)furan-2-yl]propan-1-amine
CID 104780350
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107995047
1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 81106993
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025396
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81488183
2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 82801601
[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 82800650
1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025397
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
1-[5-(5-chlorofuran-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 106690479

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 114020283) is 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CCC(N)c1nnc(-c2ccc(F)c(Br)c2)s1.
What is the InChIKey of 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is JZLUUDFXZWSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3S/c1-2-9(14)11-16-15-10(17-11)6-3-4-8(13)7(12)5-6/h3-5,9H,2,14H2,1H3.
What are the key properties of 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 316.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 114020283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).