tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate

C25H29ClFNO3 — CID 166074622

IUPACtert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)C3)CC1
InChIInChI=1S/C25H29ClFNO3/c1-24(2,3)31-23(29)28-12-10-16(11-13-28)19-7-5-6-17-15-25(4,30-22(17)19)20-9-8-18(26)14-21(20)27/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyUQIOWHQCTTZCPZ-UHFFFAOYSA-N
MW445.96 g/mol
LogP6.44
Rot. Bonds2

About tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate (PubChem CID 166074622) has the molecular formula C25H29ClFNO3 and a molecular weight of 445.96 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate
PubChem CID166074622
Molecular FormulaC25H29ClFNO3
Molecular Weight445.96 g/mol
Exact Mass445.18
IUPAC Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)C3)CC1
InChIInChI=1S/C25H29ClFNO3/c1-24(2,3)31-23(29)28-12-10-16(11-13-28)19-7-5-6-17-15-25(4,30-22(17)19)20-9-8-18(26)14-21(20)27/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyUQIOWHQCTTZCPZ-UHFFFAOYSA-N
XLogP6.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.96
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate
CID 167451465
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tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl (1R,6R)-5-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 175872317
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
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CID 11668043
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)piperidine-1-carboxylate
CID 58793946
tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 166020655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate (CID 166074622) is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)C3)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate?
The InChIKey is UQIOWHQCTTZCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO3/c1-24(2,3)31-23(29)28-12-10-16(11-13-28)19-7-5-6-17-15-25(4,30-22(17)19)20-9-8-18(26)14-21(20)27/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate has a molecular weight of 445.96 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166074622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).