methyl 3-(4-fluoronaphthalen-1-yl)butanoate

C15H15FO2 — CID 171372858

IUPACmethyl 3-(4-fluoronaphthalen-1-yl)butanoate
SMILESCOC(=O)CC(C)c1ccc(F)c2ccccc12
InChIInChI=1S/C15H15FO2/c1-10(9-15(17)18-2)11-7-8-14(16)13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3
InChIKeyYIZQYWDMUPLYSY-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.65
Rot. Bonds3

About methyl 3-(4-fluoronaphthalen-1-yl)butanoate

methyl 3-(4-fluoronaphthalen-1-yl)butanoate (PubChem CID 171372858) has the molecular formula C15H15FO2 and a molecular weight of 246.28 g/mol. Its IUPAC name is methyl 3-(4-fluoronaphthalen-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoronaphthalen-1-yl)butanoate
PubChem CID171372858
Molecular FormulaC15H15FO2
Molecular Weight246.28 g/mol
Exact Mass246.11
IUPAC Namemethyl 3-(4-fluoronaphthalen-1-yl)butanoate
SMILESCOC(=O)CC(C)c1ccc(F)c2ccccc12
InChIInChI=1S/C15H15FO2/c1-10(9-15(17)18-2)11-7-8-14(16)13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3
InChIKeyYIZQYWDMUPLYSY-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl 3-(2-chloro-5-fluorophenyl)butanoate
CID 171372743
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
methyl 3-(2-fluorophenyl)-3-(methylamino)propanoate
CID 65235054
3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
CID 91844833
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoronaphthalen-1-yl)butanoate?
The IUPAC name of methyl 3-(4-fluoronaphthalen-1-yl)butanoate (CID 171372858) is methyl 3-(4-fluoronaphthalen-1-yl)butanoate.
What is the SMILES notation for methyl 3-(4-fluoronaphthalen-1-yl)butanoate?
The canonical SMILES for methyl 3-(4-fluoronaphthalen-1-yl)butanoate is COC(=O)CC(C)c1ccc(F)c2ccccc12.
What is the InChIKey of methyl 3-(4-fluoronaphthalen-1-yl)butanoate?
The InChIKey is YIZQYWDMUPLYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO2/c1-10(9-15(17)18-2)11-7-8-14(16)13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 3-(4-fluoronaphthalen-1-yl)butanoate?
methyl 3-(4-fluoronaphthalen-1-yl)butanoate has a molecular weight of 246.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoronaphthalen-1-yl)butanoate is sourced from PubChem (CID 171372858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).