tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride

C82H100ClF4N4O7- — CID 165027259

IUPACtert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride
SMILESCC(C)(C)OC(=O)N1CCC/C(=C\c2ccc(F)cc2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(Cc2ccc(F)cc2)C1.Fc1ccc(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Fc1ccc(CC2CCCNC2)cc1.[Cl-]
InChIInChI=1S/C26H21F.C17H24FNO2.C17H22FNO2.C12H16FN.C10H17NO3.ClH/c27-25-18-16-21(17-19-25)20-26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;2*1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;/h1-19H,20H2;6-9,14H,4-5,10-12H2,1-3H3;6-9,11H,4-5,10,12H2,1-3H3;3-6,11,14H,1-2,7-9H2;4-7H2,1-3H3;1H/p-1/b;;14-11+;;;
InChIKeyFOJCEWNJHNXMNE-AEPNXMGHSA-M
MW1365.17 g/mol
LogP15.62
Rot. Bonds10

About tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride

tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride (PubChem CID 165027259) has the molecular formula C82H100ClF4N4O7- and a molecular weight of 1365.17 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride
PubChem CID165027259
Molecular FormulaC82H100ClF4N4O7-
Molecular Weight1365.17 g/mol
Exact Mass1363.72
IUPAC Nametert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride
SMILESCC(C)(C)OC(=O)N1CCC/C(=C\c2ccc(F)cc2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(Cc2ccc(F)cc2)C1.Fc1ccc(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Fc1ccc(CC2CCCNC2)cc1.[Cl-]
InChIInChI=1S/C26H21F.C17H24FNO2.C17H22FNO2.C12H16FN.C10H17NO3.ClH/c27-25-18-16-21(17-19-25)20-26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;2*1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;/h1-19H,20H2;6-9,14H,4-5,10-12H2,1-3H3;6-9,11H,4-5,10,12H2,1-3H3;3-6,11,14H,1-2,7-9H2;4-7H2,1-3H3;1H/p-1/b;;14-11+;;;
InChIKeyFOJCEWNJHNXMNE-AEPNXMGHSA-M
XLogP15.62
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.17
LogP ≤ 515.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride with MolForge

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Related Compounds

tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine
CID 165081758
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69198919
CID 169431280
CID 169431280
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
CID 169428308
CID 169428308
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride?
The IUPAC name of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride (CID 165027259) is tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride.
What is the SMILES notation for tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride?
The canonical SMILES for tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride is CC(C)(C)OC(=O)N1CCC/C(=C\c2ccc(F)cc2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(Cc2ccc(F)cc2)C1.Fc1ccc(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Fc1ccc(CC2CCCNC2)cc1.[Cl-].
What is the InChIKey of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride?
The InChIKey is FOJCEWNJHNXMNE-AEPNXMGHSA-M. The full InChI is InChI=1S/C26H21F.C17H24FNO2.C17H22FNO2.C12H16FN.C10H17NO3.ClH/c27-25-18-16-21(17-19-25)20-26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;2*1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;/h1-19H,20H2;6-9,14H,4-5,10-12H2,1-3H3;6-9,11H,4-5,10,12H2,1-3H3;3-6,11,14H,1-2,7-9H2;4-7H2,1-3H3;1H/p-1/b;;14-11+;;;.
What are the key properties of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride?
tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride has a molecular weight of 1365.17 g/mol, XLogP of 15.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride is sourced from PubChem (CID 165027259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).