4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine

C24H15BrF6N2O2 — CID 158192598

IUPAC4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccncc2)cc1.FC(F)(F)Oc1ccc(-c2ccncc2)cc1Br
InChIInChI=1S/C12H7BrF3NO.C12H8F3NO/c13-10-7-9(8-3-5-17-6-4-8)1-2-11(10)18-12(14,15)16;13-12(14,15)17-11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-7H;1-8H
InChIKeyFZYIIGXCPMDWJT-UHFFFAOYSA-N
MW557.29 g/mol
LogP8.06
Rot. Bonds4

About 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine

4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 158192598) has the molecular formula C24H15BrF6N2O2 and a molecular weight of 557.29 g/mol. Its IUPAC name is 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID158192598
Molecular FormulaC24H15BrF6N2O2
Molecular Weight557.29 g/mol
Exact Mass556.02
IUPAC Name4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccncc2)cc1.FC(F)(F)Oc1ccc(-c2ccncc2)cc1Br
InChIInChI=1S/C12H7BrF3NO.C12H8F3NO/c13-10-7-9(8-3-5-17-6-4-8)1-2-11(10)18-12(14,15)16;13-12(14,15)17-11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-7H;1-8H
InChIKeyFZYIIGXCPMDWJT-UHFFFAOYSA-N
XLogP8.06
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.29
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
CID 46317670
[4-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-pyridinyl]methanol
CID 102714933
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
2-bromo-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 170794904
3-pyridin-4-yl-4-(trifluoromethoxy)aniline
CID 46317009
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
5-[4-(trifluoromethoxy)phenyl]-3H-indole
CID 163890994
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-N-methylpyridin-2-amine
CID 102715111
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine (CID 158192598) is 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine is FC(F)(F)Oc1ccc(-c2ccncc2)cc1.FC(F)(F)Oc1ccc(-c2ccncc2)cc1Br.
What is the InChIKey of 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is FZYIIGXCPMDWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO.C12H8F3NO/c13-10-7-9(8-3-5-17-6-4-8)1-2-11(10)18-12(14,15)16;13-12(14,15)17-11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-7H;1-8H.
What are the key properties of 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine?
4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 557.29 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 158192598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).