N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide

C12H11F3N2O — CID 79016917

IUPACN-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3N2O/c1-7(2)17(6-5-16)12(18)8-3-4-9(13)11(15)10(8)14/h3-4,7H,6H2,1-2H3
InChIKeyNDSOYTIWIUZFCR-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.48
Rot. Bonds3

About N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide

N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide (PubChem CID 79016917) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
PubChem CID79016917
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3N2O/c1-7(2)17(6-5-16)12(18)8-3-4-9(13)11(15)10(8)14/h3-4,7H,6H2,1-2H3
InChIKeyNDSOYTIWIUZFCR-UHFFFAOYSA-N
XLogP2.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide
CID 80548287
N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide
CID 91723493
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
CID 82318555
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide
CID 112696491
4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 103758603
2,3,4-trifluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67489578

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide (CID 79016917) is N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide is CC(C)N(CC#N)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide?
The InChIKey is NDSOYTIWIUZFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-7(2)17(6-5-16)12(18)8-3-4-9(13)11(15)10(8)14/h3-4,7H,6H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide?
N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide has a molecular weight of 256.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 79016917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).