tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde

C57H80ClF9N14O11S3 — CID 158247464

About tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde

tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158247464) has the molecular formula C57H80ClF9N14O11S3 and a molecular weight of 1439.99 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158247464
• Molecular Formula: C57H80ClF9N14O11S3
• Molecular Weight: 1439.99 g/mol
• Exact Mass: 1438.48
• IUPAC Name: tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCCC(F)(CN)C1.CC(C)(C)OC(=O)N1CCCC(F)(CNS(C)(=O)=O)C1.CS(=O)(=O)NCC1(F)CCCNC1.O=CC(F)(F)F.[C-]#[N+]c1cc2c(Cl)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(F)(CNS(C)(=O)=O)C3)ncnc2cc1F
• InChI: InChI=1S/C16H17F2N5O2S.C12H23FN2O4S.C11H21FN2O2.C9H3ClFN3.C7H15FN2O2S.C2HF3O/c1-19-14-6-11-13(7-12(14)17)20-10-21-15(11)23-5-3-4-16(18,9-23)8-22-26(2,24)25;1-11(2,3)19-10(16)15-7-5-6-12(13,9-15)8-14-20(4,17)18;1-10(2,3)16-9(15)14-6-4-5-11(12,7-13)8-14;1-12-8-2-5-7(3-6(8)11)13-4-14-9(5)10;1-13(11,12)10-6-7(8)3-2-4-9-5-7;3-2(4,5)1-6/h6-7,10,22H,3-5,8-9H2,2H3;14H,5-9H2,1-4H3;4-8,13H2,1-3H3;2-4H;9-10H,2-6H2,1H3;1H
• InChIKey: GGHKZCJFFCTWRH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 316.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.99
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde (CID 158247464) is tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCCC(F)(CN)C1.CC(C)(C)OC(=O)N1CCCC(F)(CNS(C)(=O)=O)C1.CS(=O)(=O)NCC1(F)CCCNC1.O=CC(F)(F)F.[C-]#[N+]c1cc2c(Cl)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(F)(CNS(C)(=O)=O)C3)ncnc2cc1F.

What is the InChIKey of tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is GGHKZCJFFCTWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2S.C12H23FN2O4S.C11H21FN2O2.C9H3ClFN3.C7H15FN2O2S.C2HF3O/c1-19-14-6-11-13(7-12(14)17)20-10-21-15(11)23-5-3-4-16(18,9-23)8-22-26(2,24)25;1-11(2,3)19-10(16)15-7-5-6-12(13,9-15)8-14-20(4,17)18;1-10(2,3)16-9(15)14-6-4-5-11(12,7-13)8-14;1-12-8-2-5-7(3-6(8)11)13-4-14-9(5)10;1-13(11,12)10-6-7(8)3-2-4-9-5-7;3-2(4,5)1-6/h6-7,10,22H,3-5,8-9H2,2H3;14H,5-9H2,1-4H3;4-8,13H2,1-3H3;2-4H;9-10H,2-6H2,1H3;1H.

What are the key properties of tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde?

tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1439.99 g/mol, XLogP of 8.48, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158247464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).