tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride

C43H51Cl3F9N7O4 — CID 162189382

About tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride (PubChem CID 162189382) has the molecular formula C43H51Cl3F9N7O4 and a molecular weight of 1007.27 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride.

Molecular Properties

• Compound Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride
• PubChem CID: 162189382
• Molecular Formula: C43H51Cl3F9N7O4
• Molecular Weight: 1007.27 g/mol
• Exact Mass: 1005.29
• IUPAC Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.F.FC(F)(F)c1cnc(Cl)nc1Cl.FF
• InChI: InChI=1S/C22H25ClF3N3O2.C16H24N2O2.C5HCl2F3N2.F2.FH/c1-21(2,3)31-20(30)29-10-8-16(9-11-29)15-6-4-14(5-7-15)12-18-27-13-17(19(23)28-18)22(24,25)26;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;6-3-2(5(8,9)10)1-11-4(7)12-3;1-2;/h4-7,13,16H,8-12H2,1-3H3;4-7,13H,8-11,17H2,1-3H3;1H;;1H
• InChIKey: ZQCBJIKSPORGSB-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 136.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.27
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride?

The IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride (CID 162189382) is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride.

What is the SMILES notation for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride?

The canonical SMILES for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride is CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.F.FC(F)(F)c1cnc(Cl)nc1Cl.FF.

What is the InChIKey of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride?

The InChIKey is ZQCBJIKSPORGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O2.C16H24N2O2.C5HCl2F3N2.F2.FH/c1-21(2,3)31-20(30)29-10-8-16(9-11-29)15-6-4-14(5-7-15)12-18-27-13-17(19(23)28-18)22(24,25)26;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;6-3-2(5(8,9)10)1-11-4(7)12-3;1-2;/h4-7,13,16H,8-12H2,1-3H3;4-7,13H,8-11,17H2,1-3H3;1H;;1H.

What are the key properties of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride?

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride has a molecular weight of 1007.27 g/mol, XLogP of 13.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride is sourced from PubChem (CID 162189382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).