N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide

C10H5BrF4N2O — CID 171511680

IUPACN-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide
SMILESN#CCc1cc(F)c(NC(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C10H5BrF4N2O/c11-6-4-8(17-9(18)10(13,14)15)7(12)3-5(6)1-2-16/h3-4H,1H2,(H,17,18)
InChIKeyUPBUKWWOGYZAFW-UHFFFAOYSA-N
MW325.06 g/mol
LogP3.16
Rot. Bonds2

About N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide

N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 171511680) has the molecular formula C10H5BrF4N2O and a molecular weight of 325.06 g/mol. Its IUPAC name is N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide
PubChem CID171511680
Molecular FormulaC10H5BrF4N2O
Molecular Weight325.06 g/mol
Exact Mass323.95
IUPAC NameN-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide
SMILESN#CCc1cc(F)c(NC(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C10H5BrF4N2O/c11-6-4-8(17-9(18)10(13,14)15)7(12)3-5(6)1-2-16/h3-4H,1H2,(H,17,18)
InChIKeyUPBUKWWOGYZAFW-UHFFFAOYSA-N
XLogP3.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.06
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide (CID 171511680) is N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide is N#CCc1cc(F)c(NC(=O)C(F)(F)F)cc1Br.
What is the InChIKey of N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is UPBUKWWOGYZAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF4N2O/c11-6-4-8(17-9(18)10(13,14)15)7(12)3-5(6)1-2-16/h3-4H,1H2,(H,17,18).
What are the key properties of N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide?
N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 325.06 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-(cyanomethyl)-2-fluorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171511680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).