[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

C13H15F6NO — CID 95770969

IUPAC[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C13H15F6NO/c14-12(15,16)11(13(17,18)19)6-7-20(8-11)10(21)9-4-2-1-3-5-9/h1-2,9H,3-8H2/t9-/m1/s1
InChIKeyYHWTYKADRQLJSA-SECBINFHSA-N
MW315.26 g/mol
LogP3.69
Rot. Bonds1

About [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (PubChem CID 95770969) has the molecular formula C13H15F6NO and a molecular weight of 315.26 g/mol. Its IUPAC name is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
PubChem CID95770969
Molecular FormulaC13H15F6NO
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C13H15F6NO/c14-12(15,16)11(13(17,18)19)6-7-20(8-11)10(21)9-4-2-1-3-5-9/h1-2,9H,3-8H2/t9-/m1/s1
InChIKeyYHWTYKADRQLJSA-SECBINFHSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (CID 95770969) is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The canonical SMILES for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is O=C([C@@H]1CC=CCC1)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The InChIKey is YHWTYKADRQLJSA-SECBINFHSA-N. The full InChI is InChI=1S/C13H15F6NO/c14-12(15,16)11(13(17,18)19)6-7-20(8-11)10(21)9-4-2-1-3-5-9/h1-2,9H,3-8H2/t9-/m1/s1.
What are the key properties of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone has a molecular weight of 315.26 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 95770969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).