methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate

C12H14ClFO2 — CID 116927514

IUPACmethyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
SMILESCOC(=O)CCCc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H14ClFO2/c1-8-6-10(13)9(7-11(8)14)4-3-5-12(15)16-2/h6-7H,3-5H2,1-2H3
InChIKeyZXRIRXDDJCUNQF-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate

methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate (PubChem CID 116927514) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
PubChem CID116927514
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Namemethyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
SMILESCOC(=O)CCCc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H14ClFO2/c1-8-6-10(13)9(7-11(8)14)4-3-5-12(15)16-2/h6-7H,3-5H2,1-2H3
InChIKeyZXRIRXDDJCUNQF-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116851552
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
3-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpropan-1-amine
CID 116924706
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine
CID 116924844
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 4-(2,5-difluoro-4-methylanilino)butanoate
CID 103585526
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
CID 115193690
N-[2-(2-chloro-5-fluoro-4-methylphenyl)ethyl]-2-hydroxy-N-methylacetamide
CID 115140243

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
The IUPAC name of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate (CID 116927514) is methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
The canonical SMILES for methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate is COC(=O)CCCc1cc(F)c(C)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
The InChIKey is ZXRIRXDDJCUNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-8-6-10(13)9(7-11(8)14)4-3-5-12(15)16-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate has a molecular weight of 244.69 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate is sourced from PubChem (CID 116927514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).