(3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine

C13H15BrFN3S — CID 106647587

IUPAC(3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine
SMILESCC(C)(C)c1nnsc1C(N)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFN3S/c1-13(2,3)12-11(19-18-17-12)10(16)7-5-4-6-8(14)9(7)15/h4-6,10H,16H2,1-3H3
InChIKeyWQDCFYPNJWCBGV-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.79
Rot. Bonds2

About (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine

(3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine (PubChem CID 106647587) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine
PubChem CID106647587
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC Name(3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine
SMILESCC(C)(C)c1nnsc1C(N)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFN3S/c1-13(2,3)12-11(19-18-17-12)10(16)7-5-4-6-8(14)9(7)15/h4-6,10H,16H2,1-3H3
InChIKeyWQDCFYPNJWCBGV-UHFFFAOYSA-N
XLogP3.79
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromothiophen-3-yl)-(4-tert-butylthiadiazol-5-yl)methanamine
CID 105166663
(3-bromothiophen-2-yl)-(4-tert-butylthiadiazol-5-yl)methanamine
CID 105172943
(3-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 106648227
(4-tert-butylthiadiazol-5-yl)-(2-ethoxyphenyl)methanamine
CID 105144930
(4-tert-butylthiadiazol-5-yl)-(2-cyclobutylphenyl)methanamine
CID 105188819
1-(4-tert-butylthiadiazol-5-yl)-2-(2,6-difluorophenyl)ethanamine
CID 105190570
2-(3-bromo-2,6-difluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanol
CID 106274403
(4-tert-butylthiadiazol-5-yl)-(2,4-dimethoxyphenyl)methanamine
CID 105145080
1-(3-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 106647656
(3-bromo-2-fluorophenyl)-(2-bromo-3-methylphenyl)methanamine
CID 107985569
(3-bromo-2-fluorophenyl)-(2,4-dibromophenyl)methanamine
CID 107947115
(S)-(3-bromo-2-fluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171203703

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine?
The IUPAC name of (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine (CID 106647587) is (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine is CC(C)(C)c1nnsc1C(N)c1cccc(Br)c1F.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine?
The InChIKey is WQDCFYPNJWCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-13(2,3)12-11(19-18-17-12)10(16)7-5-4-6-8(14)9(7)15/h4-6,10H,16H2,1-3H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine?
(3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine has a molecular weight of 344.25 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanamine is sourced from PubChem (CID 106647587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).