2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid

C14H3Br2Cl2F6NO3 — CID 167668440

IUPAC2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid
SMILESNC(=O)c1c(F)c(F)c(Cl)c(F)c1Br.O=C(O)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C7H2BrClF3NO.C7HBrClF3O2/c2*8-2-1(7(13)14)4(10)6(12)3(9)5(2)11/h(H2,13,14);(H,13,14)
InChIKeySZCNUUIKGOOUQF-UHFFFAOYSA-N
MW577.88 g/mol
LogP5.84
Rot. Bonds2

About 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid

2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid (PubChem CID 167668440) has the molecular formula C14H3Br2Cl2F6NO3 and a molecular weight of 577.88 g/mol. Its IUPAC name is 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid
PubChem CID167668440
Molecular FormulaC14H3Br2Cl2F6NO3
Molecular Weight577.88 g/mol
Exact Mass574.78
IUPAC Name2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid
SMILESNC(=O)c1c(F)c(F)c(Cl)c(F)c1Br.O=C(O)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C7H2BrClF3NO.C7HBrClF3O2/c2*8-2-1(7(13)14)4(10)6(12)3(9)5(2)11/h(H2,13,14);(H,13,14)
InChIKeySZCNUUIKGOOUQF-UHFFFAOYSA-N
XLogP5.84
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.88
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid?
The IUPAC name of 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid (CID 167668440) is 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid?
The canonical SMILES for 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid is NC(=O)c1c(F)c(F)c(Cl)c(F)c1Br.O=C(O)c1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid?
The InChIKey is SZCNUUIKGOOUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClF3NO.C7HBrClF3O2/c2*8-2-1(7(13)14)4(10)6(12)3(9)5(2)11/h(H2,13,14);(H,13,14).
What are the key properties of 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid?
2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid has a molecular weight of 577.88 g/mol, XLogP of 5.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 167668440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).