methyl 3-(4-chloro-2-fluorophenyl)butanoate

C11H12ClFO2 — CID 171372756

IUPACmethyl 3-(4-chloro-2-fluorophenyl)butanoate
SMILESCOC(=O)CC(C)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO2/c1-7(5-11(14)15-2)9-4-3-8(12)6-10(9)13/h3-4,6-7H,5H2,1-2H3
InChIKeyWKARHGCXXMELOK-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.15
Rot. Bonds3

About methyl 3-(4-chloro-2-fluorophenyl)butanoate

methyl 3-(4-chloro-2-fluorophenyl)butanoate (PubChem CID 171372756) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-fluorophenyl)butanoate
PubChem CID171372756
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Namemethyl 3-(4-chloro-2-fluorophenyl)butanoate
SMILESCOC(=O)CC(C)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO2/c1-7(5-11(14)15-2)9-4-3-8(12)6-10(9)13/h3-4,6-7H,5H2,1-2H3
InChIKeyWKARHGCXXMELOK-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.15
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-(2-chloro-5-fluorophenyl)butanoate
CID 171372743
methyl 3-(4-fluoronaphthalen-1-yl)butanoate
CID 171372858
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate
CID 43536724
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-fluorophenyl)butanoate?
The IUPAC name of methyl 3-(4-chloro-2-fluorophenyl)butanoate (CID 171372756) is methyl 3-(4-chloro-2-fluorophenyl)butanoate.
What is the SMILES notation for methyl 3-(4-chloro-2-fluorophenyl)butanoate?
The canonical SMILES for methyl 3-(4-chloro-2-fluorophenyl)butanoate is COC(=O)CC(C)c1ccc(Cl)cc1F.
What is the InChIKey of methyl 3-(4-chloro-2-fluorophenyl)butanoate?
The InChIKey is WKARHGCXXMELOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-7(5-11(14)15-2)9-4-3-8(12)6-10(9)13/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-2-fluorophenyl)butanoate?
methyl 3-(4-chloro-2-fluorophenyl)butanoate has a molecular weight of 230.67 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-fluorophenyl)butanoate is sourced from PubChem (CID 171372756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).