tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate

C15H21FO2 — CID 58798437

IUPACtert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
SMILESCc1ccc(CF)cc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H21FO2/c1-11-5-6-12(10-16)9-13(11)7-8-14(17)18-15(2,3)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyCSCSRQBSLIXACD-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate

tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate (PubChem CID 58798437) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
PubChem CID58798437
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
SMILESCc1ccc(CF)cc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H21FO2/c1-11-5-6-12(10-16)9-13(11)7-8-14(17)18-15(2,3)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyCSCSRQBSLIXACD-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate?
The IUPAC name of tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate (CID 58798437) is tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate?
The canonical SMILES for tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate is Cc1ccc(CF)cc1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate?
The InChIKey is CSCSRQBSLIXACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2/c1-11-5-6-12(10-16)9-13(11)7-8-14(17)18-15(2,3)4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate?
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate has a molecular weight of 252.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate is sourced from PubChem (CID 58798437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).