2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol

C13H13BrF2N2OS — CID 106274492

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
SMILESCC(C)c1nnsc1C(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2OS/c1-6(2)12-13(20-18-17-12)10(19)5-7-9(15)4-3-8(14)11(7)16/h3-4,6,10,19H,5H2,1-2H3
InChIKeyNWMQMEDLGSYXNA-UHFFFAOYSA-N
MW363.23 g/mol
LogP3.98
Rot. Bonds4

About 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol

2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol (PubChem CID 106274492) has the molecular formula C13H13BrF2N2OS and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
PubChem CID106274492
Molecular FormulaC13H13BrF2N2OS
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
SMILESCC(C)c1nnsc1C(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2OS/c1-6(2)12-13(20-18-17-12)10(19)5-7-9(15)4-3-8(14)11(7)16/h3-4,6,10,19H,5H2,1-2H3
InChIKeyNWMQMEDLGSYXNA-UHFFFAOYSA-N
XLogP3.98
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanol
CID 106274403
2-(2-bromo-5-fluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
CID 105088383
2-(3,4-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
CID 105121858
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylthiophen-2-yl)ethanol
CID 106274378
2-(2,4-dichlorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
CID 105086779
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dibromo-2-pyridinyl)ethanol
CID 106265600
(4-bromo-3-chloro-2-fluorophenyl)-(4-propan-2-ylthiadiazol-5-yl)methanol
CID 106765130
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dichloro-2-pyridinyl)ethanol
CID 106266541
2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
CID 105086930
2-(3-bromo-2,6-difluorophenyl)-1-(3,4-dibromophenyl)ethanol
CID 106265752
2-(3-bromo-2,6-difluorophenyl)-1-(2-methylpyrazol-3-yl)ethanol
CID 114165938
1-(3-bromo-2-chlorophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanol
CID 106274383

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol (CID 106274492) is 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol is CC(C)c1nnsc1C(O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol?
The InChIKey is NWMQMEDLGSYXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2OS/c1-6(2)12-13(20-18-17-12)10(19)5-7-9(15)4-3-8(14)11(7)16/h3-4,6,10,19H,5H2,1-2H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol?
2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol has a molecular weight of 363.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol is sourced from PubChem (CID 106274492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).