N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide

C10H5BrF4N2O3 — CID 168523660

IUPACN-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Br)c(F)c(OC(F)(F)F)c1O
InChIInChI=1S/C10H5BrF4N2O3/c11-4-3-5(17-6(18)1-2-16)8(19)9(7(4)12)20-10(13,14)15/h3,19H,1H2,(H,17,18)
InChIKeyKNNZVWYUXAFPOW-UHFFFAOYSA-N
MW357.06 g/mol
LogP3.04
Rot. Bonds3

About N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide

N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide (PubChem CID 168523660) has the molecular formula C10H5BrF4N2O3 and a molecular weight of 357.06 g/mol. Its IUPAC name is N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide
PubChem CID168523660
Molecular FormulaC10H5BrF4N2O3
Molecular Weight357.06 g/mol
Exact Mass355.94
IUPAC NameN-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Br)c(F)c(OC(F)(F)F)c1O
InChIInChI=1S/C10H5BrF4N2O3/c11-4-3-5(17-6(18)1-2-16)8(19)9(7(4)12)20-10(13,14)15/h3,19H,1H2,(H,17,18)
InChIKeyKNNZVWYUXAFPOW-UHFFFAOYSA-N
XLogP3.04
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.06
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
2-cyano-N-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
CID 168520551
N-(5-bromo-4-fluoro-2-methylphenyl)-2-cyanoacetamide
CID 103280880
N-(2-bromo-5-fluorophenyl)-2-cyanoacetamide
CID 83317310
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
2-cyano-N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
CID 168520569
2-cyano-N-[2-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 168521827
N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168520302
N-[5-bromo-4-(difluoromethoxy)-2-fluorophenyl]-2-cyanoacetamide
CID 168524155
N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
CID 168522300
2-cyano-N-(2,4-dibromo-6-chloro-3-fluorophenyl)acetamide
CID 168521788

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide (CID 168523660) is N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1cc(Br)c(F)c(OC(F)(F)F)c1O.
What is the InChIKey of N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide?
The InChIKey is KNNZVWYUXAFPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF4N2O3/c11-4-3-5(17-6(18)1-2-16)8(19)9(7(4)12)20-10(13,14)15/h3,19H,1H2,(H,17,18).
What are the key properties of N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide?
N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide has a molecular weight of 357.06 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168523660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).