tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate

C18H23F3N2O2 — CID 89446757

IUPACtert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(N)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O2/c1-17(2,3)25-16(24)23-10-8-13(9-11-23)15(22)12-4-6-14(7-5-12)18(19,20)21/h4-7H,8-11,22H2,1-3H3
InChIKeyYJSVLMUUWCBCDR-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.41
Rot. Bonds1

About tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 89446757) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
PubChem CID89446757
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(N)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O2/c1-17(2,3)25-16(24)23-10-8-13(9-11-23)15(22)12-4-6-14(7-5-12)18(19,20)21/h4-7H,8-11,22H2,1-3H3
InChIKeyYJSVLMUUWCBCDR-UHFFFAOYSA-N
XLogP4.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate (CID 89446757) is tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(N)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is YJSVLMUUWCBCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-17(2,3)25-16(24)23-10-8-13(9-11-23)15(22)12-4-6-14(7-5-12)18(19,20)21/h4-7H,8-11,22H2,1-3H3.
What are the key properties of tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 89446757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).