tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate

C17H19BrF2N2O3 — CID 118979048

IUPACtert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)(F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-16(2,3)25-15(23)22-7-6-14(17(19,20)10-22)24-13-5-4-12(18)8-11(13)9-21/h4-5,8,14H,6-7,10H2,1-3H3
InChIKeySASZGYUULOSWTF-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 118979048) has the molecular formula C17H19BrF2N2O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate
PubChem CID118979048
Molecular FormulaC17H19BrF2N2O3
Molecular Weight417.25 g/mol
Exact Mass416.05
IUPAC Nametert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)(F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-16(2,3)25-15(23)22-7-6-14(17(19,20)10-22)24-13-5-4-12(18)8-11(13)9-21/h4-5,8,14H,6-7,10H2,1-3H3
InChIKeySASZGYUULOSWTF-UHFFFAOYSA-N
XLogP4.34
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 6-bromo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
CID 68290620
Tert-butyl 4-[2-(5-bromo-2-methoxyphenyl)-3,3-difluoroprop-2-enyl]piperidine-1-carboxylate
CID 177852862
1-[3-(4-Bromo-2-methylphenoxy)propyl]-4-methylpiperidine
CID 2297515
1-[3-(4-Bromo-2-methyl-phenoxy)propyl]piperidine
CID 71592562
4-(2-Cyano-3-fluorophenoxymethyl)piperidine-1-carboxylic acid tert-butyl ester
CID 24776786
Tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate
CID 24902449
1-Boc-4-(2-(Trifluoromethyl)phenoxy)piperidine
CID 46941590
Tert-butyl 3-[(2-cyano-3,5-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 57624936
Tert-butyl 2-[2-(2-cyano-3,5-difluorophenoxy)ethyl]piperidine-1-carboxylate
CID 57624949
Tert-butyl 4-(2-cyano-3,5-difluorophenoxy)piperidine-1-carboxylate
CID 57624994
Tert-butyl 4-(4-cyano-2-fluorophenoxy)piperidine-1-carboxylate
CID 57933849
Tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate
CID 59233988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate (CID 118979048) is tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)cc2C#N)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is SASZGYUULOSWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N2O3/c1-16(2,3)25-15(23)22-7-6-14(17(19,20)10-22)24-13-5-4-12(18)8-11(13)9-21/h4-5,8,14H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 417.25 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 118979048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).