N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid

C27H27F2NO5 — CID 20839307

IUPACN-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid
SMILESFc1ccc(C(OCCNCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H23F2NO.C4H4O4/c24-21-10-6-19(7-11-21)23(20-8-12-22(25)13-9-20)27-17-16-26-15-14-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-13,23,26H,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKJUUHDZHJMNDRA-BTJKTKAUSA-N
MW483.51 g/mol
LogP4.61
Rot. Bonds11

About N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid

N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid (PubChem CID 20839307) has the molecular formula C27H27F2NO5 and a molecular weight of 483.51 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid
PubChem CID20839307
Molecular FormulaC27H27F2NO5
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC NameN-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid
SMILESFc1ccc(C(OCCNCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H23F2NO.C4H4O4/c24-21-10-6-19(7-11-21)23(20-8-12-22(25)13-9-20)27-17-16-26-15-14-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-13,23,26H,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKJUUHDZHJMNDRA-BTJKTKAUSA-N
XLogP4.61
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 10788465
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)
CID 24858631
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]acetamide
CID 21411013
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
CID 70573063
N-(3-benzhydryloxypropyl)-3-phenylpropan-1-amine
CID 86174020
N-[2-(4-fluorophenyl)ethyl]-3-(2-phenylethylamino)propanamide
CID 109024236
N-(2-benzhydryloxyethyl)-2-phenoxyethanamine;oxalic acid
CID 155529314
3-(4-methylphenyl)-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]propan-1-amine
CID 121338178
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
CID 10239703
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid (CID 20839307) is N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid is Fc1ccc(C(OCCNCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid?
The InChIKey is KJUUHDZHJMNDRA-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H23F2NO.C4H4O4/c24-21-10-6-19(7-11-21)23(20-8-12-22(25)13-9-20)27-17-16-26-15-14-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-13,23,26H,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid?
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid has a molecular weight of 483.51 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 20839307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).