N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide

C14H21F3N2O2 — CID 103208222

IUPACN-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC1CCC(C#N)(NC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2O2/c1-2-11-3-6-13(9-18,7-4-11)19-12(20)5-8-21-10-14(15,16)17/h11H,2-8,10H2,1H3,(H,19,20)
InChIKeyZVQWPRQULJMSSC-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.93
Rot. Bonds6

About N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208222) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208222
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC NameN-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC1CCC(C#N)(NC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2O2/c1-2-11-3-6-13(9-18,7-4-11)19-12(20)5-8-21-10-14(15,16)17/h11H,2-8,10H2,1H3,(H,19,20)
InChIKeyZVQWPRQULJMSSC-UHFFFAOYSA-N
XLogP2.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208222) is N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide is CCC1CCC(C#N)(NC(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is ZVQWPRQULJMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-2-11-3-6-13(9-18,7-4-11)19-12(20)5-8-21-10-14(15,16)17/h11H,2-8,10H2,1H3,(H,19,20).
What are the key properties of N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 306.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).