(4S)-4-bromo-2-fluoropentanal

C5H8BrFO — CID 146406697

IUPAC(4S)-4-bromo-2-fluoropentanal
SMILESC[C@H](Br)CC(F)C=O
InChIInChI=1S/C5H8BrFO/c1-4(6)2-5(7)3-8/h3-5H,2H2,1H3/t4-,5?/m0/s1
InChIKeyPCHXUOQTHSVCRX-ROLXFIACSA-N
MW183.02 g/mol
LogP1.70
Rot. Bonds3

About (4S)-4-bromo-2-fluoropentanal

(4S)-4-bromo-2-fluoropentanal (PubChem CID 146406697) has the molecular formula C5H8BrFO and a molecular weight of 183.02 g/mol. Its IUPAC name is (4S)-4-bromo-2-fluoropentanal.

Molecular Properties

Compound Name(4S)-4-bromo-2-fluoropentanal
PubChem CID146406697
Molecular FormulaC5H8BrFO
Molecular Weight183.02 g/mol
Exact Mass181.97
IUPAC Name(4S)-4-bromo-2-fluoropentanal
SMILESC[C@H](Br)CC(F)C=O
InChIInChI=1S/C5H8BrFO/c1-4(6)2-5(7)3-8/h3-5H,2H2,1H3/t4-,5?/m0/s1
InChIKeyPCHXUOQTHSVCRX-ROLXFIACSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.02
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-bromo-2-fluoropentanal?
The IUPAC name of (4S)-4-bromo-2-fluoropentanal (CID 146406697) is (4S)-4-bromo-2-fluoropentanal.
What is the SMILES notation for (4S)-4-bromo-2-fluoropentanal?
The canonical SMILES for (4S)-4-bromo-2-fluoropentanal is C[C@H](Br)CC(F)C=O.
What is the InChIKey of (4S)-4-bromo-2-fluoropentanal?
The InChIKey is PCHXUOQTHSVCRX-ROLXFIACSA-N. The full InChI is InChI=1S/C5H8BrFO/c1-4(6)2-5(7)3-8/h3-5H,2H2,1H3/t4-,5?/m0/s1.
What are the key properties of (4S)-4-bromo-2-fluoropentanal?
(4S)-4-bromo-2-fluoropentanal has a molecular weight of 183.02 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-bromo-2-fluoropentanal is sourced from PubChem (CID 146406697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).