1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone

C21H28F3NO — CID 58062989

IUPAC1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone
SMILESCCc1cc(C(F)(F)F)ccc1C(=O)C[C@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C21H28F3NO/c1-2-15-13-17(21(22,23)24)9-10-18(15)20(26)14-16-7-3-4-8-19(16)25-11-5-6-12-25/h9-10,13,16,19H,2-8,11-12,14H2,1H3/t16-,19-/m1/s1
InChIKeyIEPIRIFUAILRLQ-VQIMIIECSA-N
MW367.46 g/mol
LogP5.50
Rot. Bonds5

About 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone

1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone (PubChem CID 58062989) has the molecular formula C21H28F3NO and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone
PubChem CID58062989
Molecular FormulaC21H28F3NO
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone
SMILESCCc1cc(C(F)(F)F)ccc1C(=O)C[C@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C21H28F3NO/c1-2-15-13-17(21(22,23)24)9-10-18(15)20(26)14-16-7-3-4-8-19(16)25-11-5-6-12-25/h9-10,13,16,19H,2-8,11-12,14H2,1H3/t16-,19-/m1/s1
InChIKeyIEPIRIFUAILRLQ-VQIMIIECSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
The IUPAC name of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone (CID 58062989) is 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone.
What is the SMILES notation for 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
The canonical SMILES for 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone is CCc1cc(C(F)(F)F)ccc1C(=O)C[C@H]1CCCC[C@H]1N1CCCC1.
What is the InChIKey of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
The InChIKey is IEPIRIFUAILRLQ-VQIMIIECSA-N. The full InChI is InChI=1S/C21H28F3NO/c1-2-15-13-17(21(22,23)24)9-10-18(15)20(26)14-16-7-3-4-8-19(16)25-11-5-6-12-25/h9-10,13,16,19H,2-8,11-12,14H2,1H3/t16-,19-/m1/s1.
What are the key properties of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone has a molecular weight of 367.46 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanone is sourced from PubChem (CID 58062989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).