methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate

C12H14ClFO3 — CID 114859945

IUPACmethyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO3/c1-3-8(12(16)17-2)11(15)9-6-7(13)4-5-10(9)14/h4-6,8,11,15H,3H2,1-2H3
InChIKeyFMGCMANIGLRLMG-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.71
Rot. Bonds4

About methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate

methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate (PubChem CID 114859945) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
PubChem CID114859945
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Namemethyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO3/c1-3-8(12(16)17-2)11(15)9-6-7(13)4-5-10(9)14/h4-6,8,11,15H,3H2,1-2H3
InChIKeyFMGCMANIGLRLMG-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate
CID 114859601
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
3-amino-3-(5-chloro-2-fluorophenyl)-N-methylpropanamide
CID 116850681
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
methyl 2-amino-2-(2-bromo-5-chlorophenyl)acetate
CID 66156456
methyl (2R)-2-amino-2-(5-chloro-2-hydroxyphenyl)acetate;hydrochloride
CID 171217153
2-(5-chloro-2-fluorophenyl)-2-methoxyacetic acid
CID 114868069
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate?
The IUPAC name of methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate (CID 114859945) is methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate is CCC(C(=O)OC)C(O)c1cc(Cl)ccc1F.
What is the InChIKey of methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate?
The InChIKey is FMGCMANIGLRLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-3-8(12(16)17-2)11(15)9-6-7(13)4-5-10(9)14/h4-6,8,11,15H,3H2,1-2H3.
What are the key properties of methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate?
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate has a molecular weight of 260.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate is sourced from PubChem (CID 114859945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).