N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C13H10BrF3N2O — CID 102574693

IUPACN-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C13H10BrF3N2O/c1-2-6-19(12(20)13(15,16)17)11(8-18)9-4-3-5-10(14)7-9/h2-5,7,11H,1,6H2
InChIKeyQLAGDWYYMBCWFZ-UHFFFAOYSA-N
MW347.13 g/mol
LogP3.59
Rot. Bonds4

About N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 102574693) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID102574693
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC NameN-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C13H10BrF3N2O/c1-2-6-19(12(20)13(15,16)17)11(8-18)9-4-3-5-10(14)7-9/h2-5,7,11H,1,6H2
InChIKeyQLAGDWYYMBCWFZ-UHFFFAOYSA-N
XLogP3.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromophenyl)propyl]acetamide
CID 2834229
N-(alpha-Cyano-4-bromobenzyl)-N-allyltrifluoroacetamide
CID 9841191
Phenyl[allyl(trifluoroacetyl)amino]acetonitrile
CID 10199246
N-(alpha-Cyano-4-methylbenzyl)-N-allyltrifluoroacetamide
CID 23566329
N-(alpha-Cyano-2-bromobenzyl)-N-allyltrifluoroacetamide
CID 59412389
N-(alpha-Cyano-2-methylbenzyl)-N-allyltrifluoroacetamide
CID 59412393
(R)-N-[1-(4-Bromo-phenyl)-ethyl]-2,2,2-trifluoro-acetamide
CID 20684326
(alphaS)-alpha-[Allyl(trifluoroacetyl)amino]benzeneacetonitrile
CID 9881832
N-[(S)-cyano-(3-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 11173584
N-Benzyl-N-(1-cyanohexyl)-2,2,2-trifluoroacetamide
CID 71424768
N-[cyano-(3-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 85424327
N-[(R)-cyano(phenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 101030032

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 102574693) is N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)C(C#N)c1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is QLAGDWYYMBCWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c1-2-6-19(12(20)13(15,16)17)11(8-18)9-4-3-5-10(14)7-9/h2-5,7,11H,1,6H2.
What are the key properties of N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 347.13 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 102574693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).