methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate

C11H12ClFO2 — CID 162412701

IUPACmethyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate
SMILESCOC(=O)C[C@@H](CF)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClFO2/c1-15-11(14)6-9(7-13)8-3-2-4-10(12)5-8/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyYIKWMRTYLVKWRH-VIFPVBQESA-N
MW230.67 g/mol
LogP2.96
Rot. Bonds4

About methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate

methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate (PubChem CID 162412701) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate
PubChem CID162412701
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Namemethyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate
SMILESCOC(=O)C[C@@H](CF)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClFO2/c1-15-11(14)6-9(7-13)8-3-2-4-10(12)5-8/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyYIKWMRTYLVKWRH-VIFPVBQESA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
3-(3-Chlorophenyl)propanoic acid
CID 177164
Chlorfenprop-methyl
CID 26693
O-2172
CID 11778793
Methyl (2-chlorophenyl)acetate
CID 93683
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
Methyl 4-chlorophenylacetate
CID 104196
2-(4-Chlorophenyl)butanoic acid
CID 34658
Ethyl (4-chlorophenyl)acetate
CID 84177
2-(3-Chlorophenyl)-3-methylbutanoic acid
CID 12873600
rac-(1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 11206387
Ethyl 2-(4-chlorobenzyl)acetoacetate
CID 2757404

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate?
The IUPAC name of methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate (CID 162412701) is methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate.
What is the SMILES notation for methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate?
The canonical SMILES for methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate is COC(=O)C[C@@H](CF)c1cccc(Cl)c1.
What is the InChIKey of methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate?
The InChIKey is YIKWMRTYLVKWRH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-15-11(14)6-9(7-13)8-3-2-4-10(12)5-8/h2-5,9H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate?
methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate has a molecular weight of 230.67 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-chlorophenyl)-4-fluorobutanoate is sourced from PubChem (CID 162412701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).