(3S)-3-(4-fluorophenoxy)pentanal

C11H13FO2 — CID 134968486

IUPAC(3S)-3-(4-fluorophenoxy)pentanal
SMILESCC[C@@H](CC=O)Oc1ccc(F)cc1
InChIInChI=1S/C11H13FO2/c1-2-10(7-8-13)14-11-5-3-9(12)4-6-11/h3-6,8,10H,2,7H2,1H3/t10-/m0/s1
InChIKeyILUJQYOQLPUMHC-JTQLQIEISA-N
MW196.22 g/mol
LogP2.57
Rot. Bonds5

About (3S)-3-(4-fluorophenoxy)pentanal

(3S)-3-(4-fluorophenoxy)pentanal (PubChem CID 134968486) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenoxy)pentanal.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenoxy)pentanal
PubChem CID134968486
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name(3S)-3-(4-fluorophenoxy)pentanal
SMILESCC[C@@H](CC=O)Oc1ccc(F)cc1
InChIInChI=1S/C11H13FO2/c1-2-10(7-8-13)14-11-5-3-9(12)4-6-11/h3-6,8,10H,2,7H2,1H3/t10-/m0/s1
InChIKeyILUJQYOQLPUMHC-JTQLQIEISA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenyl pentanoate
CID 29950
4-Fluorophenetole
CID 68018
2-Fluorophenetole
CID 136291
Phenoxyacetaldehyde
CID 75033
Methyl 3-phenoxypropionate
CID 347927
(1-Methylethoxy)benzene
CID 75966
1-Ethoxy-3-fluorobenzene
CID 136301
1-Butoxy-2,3-Difluorobenzene
CID 2782939
3-(2-fluorophenoxy)propanoic Acid
CID 1545721
4-(2-Fluorophenoxy)butanoic acid
CID 6501000
1-Ethoxy-2,3-Difluorobenzene
CID 2782928
1-Fluoro-4-(prop-2-en-1-yloxy)benzene
CID 637342

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenoxy)pentanal?
The IUPAC name of (3S)-3-(4-fluorophenoxy)pentanal (CID 134968486) is (3S)-3-(4-fluorophenoxy)pentanal.
What is the SMILES notation for (3S)-3-(4-fluorophenoxy)pentanal?
The canonical SMILES for (3S)-3-(4-fluorophenoxy)pentanal is CC[C@@H](CC=O)Oc1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenoxy)pentanal?
The InChIKey is ILUJQYOQLPUMHC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13FO2/c1-2-10(7-8-13)14-11-5-3-9(12)4-6-11/h3-6,8,10H,2,7H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenoxy)pentanal?
(3S)-3-(4-fluorophenoxy)pentanal has a molecular weight of 196.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenoxy)pentanal is sourced from PubChem (CID 134968486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).