1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate

C8H4BrF6NO2 — CID 131699636

IUPAC1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate
SMILESO.O=C(c1cc(C(F)(F)F)ncc1Br)C(F)(F)F
InChIInChI=1S/C8H2BrF6NO.H2O/c9-4-2-16-5(7(10,11)12)1-3(4)6(17)8(13,14)15;/h1-2H;1H2
InChIKeyIWKCAXILVZEFQT-UHFFFAOYSA-N
MW340.02 g/mol
LogP2.78
Rot. Bonds1

About 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate

1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate (PubChem CID 131699636) has the molecular formula C8H4BrF6NO2 and a molecular weight of 340.02 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate
PubChem CID131699636
Molecular FormulaC8H4BrF6NO2
Molecular Weight340.02 g/mol
Exact Mass338.93
IUPAC Name1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate
SMILESO.O=C(c1cc(C(F)(F)F)ncc1Br)C(F)(F)F
InChIInChI=1S/C8H2BrF6NO.H2O/c9-4-2-16-5(7(10,11)12)1-3(4)6(17)8(13,14)15;/h1-2H;1H2
InChIKeyIWKCAXILVZEFQT-UHFFFAOYSA-N
XLogP2.78
TPSA61.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-iodo-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130865841
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
5-borono-2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 91882810
(1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol
CID 97114288
methyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097930
4-bromo-5-methyl-2-(trifluoromethyl)pyridine
CID 91757612
2-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoroacetamide
CID 130136087
4-cyano-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118844918
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol
CID 138609278
1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
CID 139628871
6-bromo-3-(trifluoromethyl)isoquinoline
CID 154827809

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate?
The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate (CID 131699636) is 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate is O.O=C(c1cc(C(F)(F)F)ncc1Br)C(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate?
The InChIKey is IWKCAXILVZEFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF6NO.H2O/c9-4-2-16-5(7(10,11)12)1-3(4)6(17)8(13,14)15;/h1-2H;1H2.
What are the key properties of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate?
1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate has a molecular weight of 340.02 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanone;hydrate is sourced from PubChem (CID 131699636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).