(3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone

C13H11BrF2N2OS — CID 106944355

IUPAC(3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H11BrF2N2OS/c1-13(2,3)12-11(20-18-17-12)10(19)8-7(15)5-4-6(14)9(8)16/h4-5H,1-3H3
InChIKeyDDTNHXPGMFOMMW-UHFFFAOYSA-N
MW361.21 g/mol
LogP4.11
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone

(3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone (PubChem CID 106944355) has the molecular formula C13H11BrF2N2OS and a molecular weight of 361.21 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone
PubChem CID106944355
Molecular FormulaC13H11BrF2N2OS
Molecular Weight361.21 g/mol
Exact Mass359.97
IUPAC Name(3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H11BrF2N2OS/c1-13(2,3)12-11(20-18-17-12)10(19)8-7(15)5-4-6(14)9(8)16/h4-5H,1-3H3
InChIKeyDDTNHXPGMFOMMW-UHFFFAOYSA-N
XLogP4.11
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone
CID 105100918
2-(3-bromo-4-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105083876
(4-bromothiophen-3-yl)-(4-tert-butylthiadiazol-5-yl)methanone
CID 105115982
(3-bromo-2,6-difluorophenyl)-(thiadiazol-5-yl)methanone
CID 106944362
2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105121285
(4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 105095545
2-(3-bromo-2,6-difluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanol
CID 106274403
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
1-(4-tert-butylthiadiazol-5-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376814
N-(4-bromophenyl)-4-tert-butylthiadiazole-5-carboxamide
CID 65205586
(3-bromo-2,6-difluorophenyl)-(5-bromothiophen-2-yl)methanone
CID 106941718
(3-bromo-2,6-difluorophenyl)-(4-bromo-3-methylphenyl)methanone
CID 106944351

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone (CID 106944355) is (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone is CC(C)(C)c1nnsc1C(=O)c1c(F)ccc(Br)c1F.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone?
The InChIKey is DDTNHXPGMFOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2OS/c1-13(2,3)12-11(20-18-17-12)10(19)8-7(15)5-4-6(14)9(8)16/h4-5H,1-3H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone?
(3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone has a molecular weight of 361.21 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone is sourced from PubChem (CID 106944355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).