N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide

C15H14F6N2O2 — CID 10133605

IUPACN-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
SMILESCCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F6N2O2/c1-2-23(9-3-8-22)12(24)10-4-6-11(7-5-10)13(25,14(16,17)18)15(19,20)21/h4-7,25H,2-3,9H2,1H3
InChIKeyWUMLUKPMTBLSQX-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.37
Rot. Bonds5

About N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide

N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide (PubChem CID 10133605) has the molecular formula C15H14F6N2O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
PubChem CID10133605
Molecular FormulaC15H14F6N2O2
Molecular Weight368.28 g/mol
Exact Mass368.10
IUPAC NameN-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
SMILESCCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F6N2O2/c1-2-23(9-3-8-22)12(24)10-4-6-11(7-5-10)13(25,14(16,17)18)15(19,20)21/h4-7,25H,2-3,9H2,1H3
InChIKeyWUMLUKPMTBLSQX-UHFFFAOYSA-N
XLogP3.37
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide (CID 10133605) is N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide is CCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
The InChIKey is WUMLUKPMTBLSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O2/c1-2-23(9-3-8-22)12(24)10-4-6-11(7-5-10)13(25,14(16,17)18)15(19,20)21/h4-7,25H,2-3,9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide?
N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide has a molecular weight of 368.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 10133605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).