tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate

C18H22ClFN2O2 — CID 114280465

IUPACtert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H22ClFN2O2/c1-17(2,3)24-16(23)22-8-6-18(12-21,7-9-22)11-13-4-5-14(19)15(20)10-13/h4-5,10H,6-9,11H2,1-3H3
InChIKeyKOOUHKAPGJPTPD-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.56
Rot. Bonds2

About tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate

tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate (PubChem CID 114280465) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate
PubChem CID114280465
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H22ClFN2O2/c1-17(2,3)24-16(23)22-8-6-18(12-21,7-9-22)11-13-4-5-14(19)15(20)10-13/h4-5,10H,6-9,11H2,1-3H3
InChIKeyKOOUHKAPGJPTPD-UHFFFAOYSA-N
XLogP4.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate (CID 114280465) is tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate?
The InChIKey is KOOUHKAPGJPTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-17(2,3)24-16(23)22-8-6-18(12-21,7-9-22)11-13-4-5-14(19)15(20)10-13/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate?
tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 114280465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).