N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide

C12H11F3N2O — CID 83405774

IUPACN-tert-butyl-5-cyano-2,3,4-trifluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(C#N)c(F)c(F)c1F
InChIInChI=1S/C12H11F3N2O/c1-12(2,3)17-11(18)7-4-6(5-16)8(13)10(15)9(7)14/h4H,1-3H3,(H,17,18)
InChIKeyIHKMFRJDGADCLZ-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.50
Rot. Bonds1

About N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide

N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide (PubChem CID 83405774) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-tert-butyl-5-cyano-2,3,4-trifluorobenzamide
PubChem CID83405774
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-tert-butyl-5-cyano-2,3,4-trifluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(C#N)c(F)c(F)c1F
InChIInChI=1S/C12H11F3N2O/c1-12(2,3)17-11(18)7-4-6(5-16)8(13)10(15)9(7)14/h4H,1-3H3,(H,17,18)
InChIKeyIHKMFRJDGADCLZ-UHFFFAOYSA-N
XLogP2.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-(2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
CID 83406646
N-tert-butyl-2-cyano-5-iodobenzamide
CID 59282720
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
2-amino-N-tert-butyl-5-fluorobenzamide
CID 43132548
2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
CID 61262064
2-amino-N-tert-butyl-5-cyano-3-methylbenzamide
CID 25156716
4-(tert-butylamino)-2,3,5-trifluorobenzonitrile
CID 178175300
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 61120957
5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid
CID 83668805
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
N-tert-butyl-2-hydroxybenzamide
CID 139189948

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide?
The IUPAC name of N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide (CID 83405774) is N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide?
The canonical SMILES for N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide is CC(C)(C)NC(=O)c1cc(C#N)c(F)c(F)c1F.
What is the InChIKey of N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide?
The InChIKey is IHKMFRJDGADCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-12(2,3)17-11(18)7-4-6(5-16)8(13)10(15)9(7)14/h4H,1-3H3,(H,17,18).
What are the key properties of N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide?
N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide has a molecular weight of 256.23 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide is sourced from PubChem (CID 83405774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).