2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C14H21ClF3NO — CID 70451568

IUPAC2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC1(C)C=C(N(CC(F)(F)F)C(=O)CCl)CC(C)(C)C1
InChIInChI=1S/C14H21ClF3NO/c1-12(2)5-10(6-13(3,4)8-12)19(11(20)7-15)9-14(16,17)18/h5H,6-9H2,1-4H3
InChIKeyHFGOODSOAAPOQO-UHFFFAOYSA-N
MW311.78 g/mol
LogP4.35
Rot. Bonds3

About 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 70451568) has the molecular formula C14H21ClF3NO and a molecular weight of 311.78 g/mol. Its IUPAC name is 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID70451568
Molecular FormulaC14H21ClF3NO
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC1(C)C=C(N(CC(F)(F)F)C(=O)CCl)CC(C)(C)C1
InChIInChI=1S/C14H21ClF3NO/c1-12(2)5-10(6-13(3,4)8-12)19(11(20)7-15)9-14(16,17)18/h5H,6-9H2,1-4H3
InChIKeyHFGOODSOAAPOQO-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 70451568) is 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is CC1(C)C=C(N(CC(F)(F)F)C(=O)CCl)CC(C)(C)C1.
What is the InChIKey of 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HFGOODSOAAPOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF3NO/c1-12(2)5-10(6-13(3,4)8-12)19(11(20)7-15)9-14(16,17)18/h5H,6-9H2,1-4H3.
What are the key properties of 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 311.78 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3,5,5-tetramethylcyclohexen-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 70451568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).