N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide

C13H11F3N2O2 — CID 51093391

IUPACN-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
SMILESN#CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)20-11-5-1-9(2-6-11)12(19)18(8-7-17)10-3-4-10/h1-2,5-6,10H,3-4,8H2
InChIKeyMXHITFPERWNTAA-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.71
Rot. Bonds4

About N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide

N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide (PubChem CID 51093391) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
PubChem CID51093391
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC NameN-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
SMILESN#CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)20-11-5-1-9(2-6-11)12(19)18(8-7-17)10-3-4-10/h1-2,5-6,10H,3-4,8H2
InChIKeyMXHITFPERWNTAA-UHFFFAOYSA-N
XLogP2.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
CID 115592849
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 33078482
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
N-cycloheptyl-N-methyl-4-(trifluoromethoxy)benzamide
CID 55469129
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-(trifluoromethoxy)benzamide
CID 8001866
N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 11208214
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772
3-bromo-N-(cyanomethyl)-N-cyclopentyl-4-fluorobenzamide
CID 103707598
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
N-[(2S)-2-cyanopropyl]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 94810071
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide (CID 51093391) is N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide is N#CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide?
The InChIKey is MXHITFPERWNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)20-11-5-1-9(2-6-11)12(19)18(8-7-17)10-3-4-10/h1-2,5-6,10H,3-4,8H2.
What are the key properties of N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide?
N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide has a molecular weight of 284.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 51093391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).