1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one

C18H33F2NO — CID 130436568

IUPAC1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one
SMILESCCCCCCCC(CCCCC)C(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C18H33F2NO/c1-3-5-7-8-10-12-15(11-9-6-4-2)17(22)16-13-18(19,20)14-21-16/h15-16,21H,3-14H2,1-2H3/t15?,16-/m0/s1
InChIKeyFMRNRKVQPSUNAP-LYKKTTPLSA-N
MW317.46 g/mol
LogP5.11
Rot. Bonds12

About 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one

1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one (PubChem CID 130436568) has the molecular formula C18H33F2NO and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one
PubChem CID130436568
Molecular FormulaC18H33F2NO
Molecular Weight317.46 g/mol
Exact Mass317.25
IUPAC Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one
SMILESCCCCCCCC(CCCCC)C(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C18H33F2NO/c1-3-5-7-8-10-12-15(11-9-6-4-2)17(22)16-13-18(19,20)14-21-16/h15-16,21H,3-14H2,1-2H3/t15?,16-/m0/s1
InChIKeyFMRNRKVQPSUNAP-LYKKTTPLSA-N
XLogP5.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one (CID 130436568) is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one is CCCCCCCC(CCCCC)C(=O)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one?
The InChIKey is FMRNRKVQPSUNAP-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H33F2NO/c1-3-5-7-8-10-12-15(11-9-6-4-2)17(22)16-13-18(19,20)14-21-16/h15-16,21H,3-14H2,1-2H3/t15?,16-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one?
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one has a molecular weight of 317.46 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one is sourced from PubChem (CID 130436568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).