3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one

C15H25F2NO3 — CID 103209224

IUPAC3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCC1C1CCCCC1O
InChIInChI=1S/C15H25F2NO3/c16-14(17)10-21-9-7-15(20)18-8-3-5-12(18)11-4-1-2-6-13(11)19/h11-14,19H,1-10H2
InChIKeyOHIXONOPEUYNCU-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.20
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 103209224) has the molecular formula C15H25F2NO3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
PubChem CID103209224
Molecular FormulaC15H25F2NO3
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Name3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCC1C1CCCCC1O
InChIInChI=1S/C15H25F2NO3/c16-14(17)10-21-9-7-15(20)18-8-3-5-12(18)11-4-1-2-6-13(11)19/h11-14,19H,1-10H2
InChIKeyOHIXONOPEUYNCU-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.20
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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Related Compounds

3,3,3-Trifluoro-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 79544000
4,4,4-Trifluoro-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]butan-1-one
CID 79544002
3,3,3-Trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546605
4,4,4-Trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]butan-1-one
CID 79546768
3,3,3-Trifluoro-1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]propan-1-one
CID 79552716
1-[2-(2-Hydroxycyclopentyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103209221
3-(2,2-Difluoroethoxy)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 103209222
1-[2-(2-Hydroxycyclohexyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103209223
3-(2,2-Difluoroethoxy)-1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]propan-1-one
CID 103209229
2-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339517
4,4,4-trifluoro-1-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one
CID 129412582
4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one
CID 129412583

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one (CID 103209224) is 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one is O=C(CCOCC(F)F)N1CCCC1C1CCCCC1O.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is OHIXONOPEUYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO3/c16-14(17)10-21-9-7-15(20)18-8-3-5-12(18)11-4-1-2-6-13(11)19/h11-14,19H,1-10H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 305.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 103209224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).