tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate

C25H27ClF3NO3 — CID 167451465

IUPACtert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2OC(c2ccc(Cl)cc2F)C(F)(F)C3)CC1
InChIInChI=1S/C25H27ClF3NO3/c1-24(2,3)33-23(31)30-11-9-15(10-12-30)18-6-4-5-16-14-25(28,29)22(32-21(16)18)19-8-7-17(26)13-20(19)27/h4-8,13,15,22H,9-12,14H2,1-3H3
InChIKeyRBBGOHOPUOIMCV-UHFFFAOYSA-N
MW481.94 g/mol
LogP6.91
Rot. Bonds2

About tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate (PubChem CID 167451465) has the molecular formula C25H27ClF3NO3 and a molecular weight of 481.94 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate
PubChem CID167451465
Molecular FormulaC25H27ClF3NO3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2OC(c2ccc(Cl)cc2F)C(F)(F)C3)CC1
InChIInChI=1S/C25H27ClF3NO3/c1-24(2,3)33-23(31)30-11-9-15(10-12-30)18-6-4-5-16-14-25(28,29)22(32-21(16)18)19-8-7-17(26)13-20(19)27/h4-8,13,15,22H,9-12,14H2,1-3H3
InChIKeyRBBGOHOPUOIMCV-UHFFFAOYSA-N
XLogP6.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate (CID 167451465) is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc3c2OC(c2ccc(Cl)cc2F)C(F)(F)C3)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate?
The InChIKey is RBBGOHOPUOIMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO3/c1-24(2,3)33-23(31)30-11-9-15(10-12-30)18-6-4-5-16-14-25(28,29)22(32-21(16)18)19-8-7-17(26)13-20(19)27/h4-8,13,15,22H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate has a molecular weight of 481.94 g/mol, XLogP of 6.91, 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)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167451465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).