methyl 2-fluoro-6-phenylhexanoate

C13H17FO2 — CID 46222020

IUPACmethyl 2-fluoro-6-phenylhexanoate
SMILESCOC(=O)C(F)CCCCc1ccccc1
InChIInChI=1S/C13H17FO2/c1-16-13(15)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyPULPZQLLCBQJCZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.91
Rot. Bonds6

About methyl 2-fluoro-6-phenylhexanoate

methyl 2-fluoro-6-phenylhexanoate (PubChem CID 46222020) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 2-fluoro-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-phenylhexanoate
PubChem CID46222020
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Namemethyl 2-fluoro-6-phenylhexanoate
SMILESCOC(=O)C(F)CCCCc1ccccc1
InChIInChI=1S/C13H17FO2/c1-16-13(15)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyPULPZQLLCBQJCZ-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
methyl 2-(1-bromoethyl)-5-phenylpentanoate
CID 175234788
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-phenylhexanoate?
The IUPAC name of methyl 2-fluoro-6-phenylhexanoate (CID 46222020) is methyl 2-fluoro-6-phenylhexanoate.
What is the SMILES notation for methyl 2-fluoro-6-phenylhexanoate?
The canonical SMILES for methyl 2-fluoro-6-phenylhexanoate is COC(=O)C(F)CCCCc1ccccc1.
What is the InChIKey of methyl 2-fluoro-6-phenylhexanoate?
The InChIKey is PULPZQLLCBQJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-16-13(15)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of methyl 2-fluoro-6-phenylhexanoate?
methyl 2-fluoro-6-phenylhexanoate has a molecular weight of 224.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-phenylhexanoate is sourced from PubChem (CID 46222020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).