N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C13H10BrF3N2O — CID 101368632

IUPACN-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrF3N2O/c1-2-7-19(12(20)13(15,16)17)11(8-18)9-3-5-10(14)6-4-9/h2-6,11H,1,7H2/t11-/m1/s1
InChIKeyLVQXAXBUQOZREI-LLVKDONJSA-N
MW347.13 g/mol
LogP3.59
Rot. Bonds4

About N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 101368632) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID101368632
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC NameN-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrF3N2O/c1-2-7-19(12(20)13(15,16)17)11(8-18)9-3-5-10(14)6-4-9/h2-6,11H,1,7H2/t11-/m1/s1
InChIKeyLVQXAXBUQOZREI-LLVKDONJSA-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'}

Analyze N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[1-(4-Bromophenyl)ethyl]piperazin-1-yl]ethanone
CID 56788562
N-[(4-bromophenyl)methyl]-2,2,2-trifluoroacetamide
CID 556297
N-[1-(4-bromophenyl)ethyl]acetamide
CID 2854373
1-[4-[1-(4-Bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 56788574
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
N-[1-(4-bromophenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 62491650
N-(1-(4-bromo-2-fluorophenyl)ethyl)acetamide
CID 86244128

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 101368632) is N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)[C@H](C#N)c1ccc(Br)cc1.
What is the InChIKey of N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is LVQXAXBUQOZREI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c1-2-7-19(12(20)13(15,16)17)11(8-18)9-3-5-10(14)6-4-9/h2-6,11H,1,7H2/t11-/m1/s1.
What are the key properties of N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[(S)-(4-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-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 101368632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).