tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate

C18H25ClFNO3 — CID 174800125

IUPACtert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCCC2CCNCC2)cc1F
InChIInChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(22)13-10-14(19)16(11-15(13)20)23-9-6-12-4-7-21-8-5-12/h10-12,21H,4-9H2,1-3H3
InChIKeySYLCBZDEHPMRIU-UHFFFAOYSA-N
MW357.85 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate

tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate (PubChem CID 174800125) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
PubChem CID174800125
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCCC2CCNCC2)cc1F
InChIInChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(22)13-10-14(19)16(11-15(13)20)23-9-6-12-4-7-21-8-5-12/h10-12,21H,4-9H2,1-3H3
InChIKeySYLCBZDEHPMRIU-UHFFFAOYSA-N
XLogP4.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate 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 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate?
The IUPAC name of tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate (CID 174800125) is tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate.
What is the SMILES notation for tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate?
The canonical SMILES for tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate is CC(C)(C)OC(=O)c1cc(Cl)c(OCCC2CCNCC2)cc1F.
What is the InChIKey of tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate?
The InChIKey is SYLCBZDEHPMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(22)13-10-14(19)16(11-15(13)20)23-9-6-12-4-7-21-8-5-12/h10-12,21H,4-9H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate?
tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate has a molecular weight of 357.85 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate is sourced from PubChem (CID 174800125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).