1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde

C9H10FNO — CID 134969421

IUPAC1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde
SMILESC=C[C@@H](F)Cn1cccc1C=O
InChIInChI=1S/C9H10FNO/c1-2-8(10)6-11-5-3-4-9(11)7-12/h2-5,7-8H,1,6H2/t8-/m1/s1
InChIKeyCYZHENASOPOHDF-MRVPVSSYSA-N
MW167.18 g/mol
LogP1.82
Rot. Bonds4

About 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde

1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde (PubChem CID 134969421) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde
PubChem CID134969421
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde
SMILESC=C[C@@H](F)Cn1cccc1C=O
InChIInChI=1S/C9H10FNO/c1-2-8(10)6-11-5-3-4-9(11)7-12/h2-5,7-8H,1,6H2/t8-/m1/s1
InChIKeyCYZHENASOPOHDF-MRVPVSSYSA-N
XLogP1.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde (CID 134969421) is 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde is C=C[C@@H](F)Cn1cccc1C=O.
What is the InChIKey of 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde?
The InChIKey is CYZHENASOPOHDF-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-2-8(10)6-11-5-3-4-9(11)7-12/h2-5,7-8H,1,6H2/t8-/m1/s1.
What are the key properties of 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde?
1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde has a molecular weight of 167.18 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-fluorobut-3-enyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 134969421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).