N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide

C9H7BrClF3N2O — CID 102979349

IUPACN-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1cc(Br)cnc1Cl
InChIInChI=1S/C9H7BrClF3N2O/c10-5-3-6(8(11)15-4-5)16-7(17)1-2-9(12,13)14/h3-4H,1-2H2,(H,16,17)
InChIKeyXYZITHANUILRCN-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.78
Rot. Bonds3

About N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide

N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide (PubChem CID 102979349) has the molecular formula C9H7BrClF3N2O and a molecular weight of 331.52 g/mol. Its IUPAC name is N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide
PubChem CID102979349
Molecular FormulaC9H7BrClF3N2O
Molecular Weight331.52 g/mol
Exact Mass329.94
IUPAC NameN-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1cc(Br)cnc1Cl
InChIInChI=1S/C9H7BrClF3N2O/c10-5-3-6(8(11)15-4-5)16-7(17)1-2-9(12,13)14/h3-4H,1-2H2,(H,16,17)
InChIKeyXYZITHANUILRCN-UHFFFAOYSA-N
XLogP3.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-chloro-3-pyridinyl)hexanamide
CID 102979268
N-(5-bromo-2-chloro-3-pyridinyl)-3-(2-methylphenyl)propanamide
CID 102979199
N-(5-bromo-2-chloro-3-pyridinyl)-2,2-dimethylpropanamide
CID 102979113
2-(2-bicyclo[2.2.1]heptanyl)-N-(5-bromo-2-chloro-3-pyridinyl)acetamide
CID 102979480
N-(5-bromo-2-chloro-3-pyridinyl)pyrimidine-5-carboxamide
CID 102979160
N-(5-bromo-2-chloro-3-pyridinyl)-3-methylbut-2-enamide
CID 102979388
N-(5-bromo-2-chloro-3-pyridinyl)hydroxylamine
CID 88929261
N-(5-bromo-4-methyl-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 79730214
N-(5-bromo-2-chloro-3-pyridinyl)cyclopent-3-ene-1-carboxamide
CID 102979401
[(5-bromo-2-chloro-3-pyridinyl)amino]carbamic acid
CID 174663877
N-(3,5-dichloro-2-hydroxyphenyl)-4,4,4-trifluorobutanamide
CID 104625918
N-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxybenzamide
CID 102979359

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide (CID 102979349) is N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)Nc1cc(Br)cnc1Cl.
What is the InChIKey of N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide?
The InChIKey is XYZITHANUILRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3N2O/c10-5-3-6(8(11)15-4-5)16-7(17)1-2-9(12,13)14/h3-4H,1-2H2,(H,16,17).
What are the key properties of N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide?
N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide has a molecular weight of 331.52 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 102979349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).