N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

C9H5BrF6N2O — CID 18995321

IUPACN-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESNc1cc(Br)c(C(F)(F)F)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C9H5BrF6N2O/c10-4-2-5(17)6(1-3(4)8(11,12)13)18-7(19)9(14,15)16/h1-2H,17H2,(H,18,19)
InChIKeyXDQJJZKMCIOKKE-UHFFFAOYSA-N
MW351.04 g/mol
LogP3.55
Rot. Bonds1

About N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 18995321) has the molecular formula C9H5BrF6N2O and a molecular weight of 351.04 g/mol. Its IUPAC name is N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID18995321
Molecular FormulaC9H5BrF6N2O
Molecular Weight351.04 g/mol
Exact Mass349.95
IUPAC NameN-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESNc1cc(Br)c(C(F)(F)F)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C9H5BrF6N2O/c10-4-2-5(17)6(1-3(4)8(11,12)13)18-7(19)9(14,15)16/h1-2H,17H2,(H,18,19)
InChIKeyXDQJJZKMCIOKKE-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide (CID 18995321) is N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide is Nc1cc(Br)c(C(F)(F)F)cc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is XDQJJZKMCIOKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6N2O/c10-4-2-5(17)6(1-3(4)8(11,12)13)18-7(19)9(14,15)16/h1-2H,17H2,(H,18,19).
What are the key properties of N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 351.04 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 18995321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).