1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one

C19H36FNO — CID 129068034

IUPAC1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C19H36FNO/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)19(22)18-14-17(20)15-21-18/h16-18,21H,3-15H2,1-2H3/t16?,17-,18-/m0/s1
InChIKeyMRAIXDQUHILSKR-FQECFTEESA-N
MW313.50 g/mol
LogP5.20
Rot. Bonds13

About 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one

1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one (PubChem CID 129068034) has the molecular formula C19H36FNO and a molecular weight of 313.50 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one
PubChem CID129068034
Molecular FormulaC19H36FNO
Molecular Weight313.50 g/mol
Exact Mass313.28
IUPAC Name1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C19H36FNO/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)19(22)18-14-17(20)15-21-18/h16-18,21H,3-15H2,1-2H3/t16?,17-,18-/m0/s1
InChIKeyMRAIXDQUHILSKR-FQECFTEESA-N
XLogP5.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.50
LogP ≤ 55.20
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,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one?
The IUPAC name of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one (CID 129068034) is 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one is CCCCCCCC(CCCCCC)C(=O)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one?
The InChIKey is MRAIXDQUHILSKR-FQECFTEESA-N. The full InChI is InChI=1S/C19H36FNO/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)19(22)18-14-17(20)15-21-18/h16-18,21H,3-15H2,1-2H3/t16?,17-,18-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one?
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one has a molecular weight of 313.50 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one is sourced from PubChem (CID 129068034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).