3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

C17H18F3NO — CID 10403066

IUPAC3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(N2CCCC2)CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H18F3NO/c18-17(19,20)14-5-3-12(4-6-14)13-9-15(11-16(22)10-13)21-7-1-2-8-21/h3-6,11,13H,1-2,7-10H2
InChIKeyCTGJHMVYJHCVGH-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.13
Rot. Bonds2

About 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (PubChem CID 10403066) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
PubChem CID10403066
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(N2CCCC2)CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H18F3NO/c18-17(19,20)14-5-3-12(4-6-14)13-9-15(11-16(22)10-13)21-7-1-2-8-21/h3-6,11,13H,1-2,7-10H2
InChIKeyCTGJHMVYJHCVGH-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (CID 10403066) is 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is O=C1C=C(N2CCCC2)CC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The InChIKey is CTGJHMVYJHCVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c18-17(19,20)14-5-3-12(4-6-14)13-9-15(11-16(22)10-13)21-7-1-2-8-21/h3-6,11,13H,1-2,7-10H2.
What are the key properties of 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one has a molecular weight of 309.33 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10403066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).