N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide

C14H13F3N2O — CID 63189173

IUPACN-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide
SMILESCC(C)(C#N)N(C(=O)c1cc(F)c(F)c(F)c1)C1CC1
InChIInChI=1S/C14H13F3N2O/c1-14(2,7-18)19(9-3-4-9)13(20)8-5-10(15)12(17)11(16)6-8/h5-6,9H,3-4H2,1-2H3
InChIKeyGVOJSVVFWJDHDW-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.01
Rot. Bonds3

About N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide

N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide (PubChem CID 63189173) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide
PubChem CID63189173
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide
SMILESCC(C)(C#N)N(C(=O)c1cc(F)c(F)c(F)c1)C1CC1
InChIInChI=1S/C14H13F3N2O/c1-14(2,7-18)19(9-3-4-9)13(20)8-5-10(15)12(17)11(16)6-8/h5-6,9H,3-4H2,1-2H3
InChIKeyGVOJSVVFWJDHDW-UHFFFAOYSA-N
XLogP3.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide (CID 63189173) is N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide is CC(C)(C#N)N(C(=O)c1cc(F)c(F)c(F)c1)C1CC1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide?
The InChIKey is GVOJSVVFWJDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-14(2,7-18)19(9-3-4-9)13(20)8-5-10(15)12(17)11(16)6-8/h5-6,9H,3-4H2,1-2H3.
What are the key properties of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide?
N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide has a molecular weight of 282.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide is sourced from PubChem (CID 63189173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).