N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline

C33H30F3NO — CID 131982590

IUPACN-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline
SMILESC=CCOc1ccc(C(Nc2ccc(F)cc2)C(C)CC=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H30F3NO/c1-3-22-38-31-19-9-26(10-20-31)33(37-30-17-15-29(36)16-18-30)23(2)4-21-32(24-5-11-27(34)12-6-24)25-7-13-28(35)14-8-25/h3,5-21,23,33,37H,1,4,22H2,2H3
InChIKeyZYZHKDSIJIVGKE-UHFFFAOYSA-N
MW513.60 g/mol
LogP8.98
Rot. Bonds11

About N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline

N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline (PubChem CID 131982590) has the molecular formula C33H30F3NO and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline
PubChem CID131982590
Molecular FormulaC33H30F3NO
Molecular Weight513.60 g/mol
Exact Mass513.23
IUPAC NameN-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline
SMILESC=CCOc1ccc(C(Nc2ccc(F)cc2)C(C)CC=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H30F3NO/c1-3-22-38-31-19-9-26(10-20-31)33(37-30-17-15-29(36)16-18-30)23(2)4-21-32(24-5-11-27(34)12-6-24)25-7-13-28(35)14-8-25/h3,5-21,23,33,37H,1,4,22H2,2H3
InChIKeyZYZHKDSIJIVGKE-UHFFFAOYSA-N
XLogP8.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 1017285
(3-Fluorophenyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2848284
(3,4-Difluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846764
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]aniline
CID 9836953
Phenyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9945134
N-(3-{1-[4-(3,4-difluorophenoxy)benzyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 10183297
[2-(4-Methoxy-phenyl)-ethyl]-[2-(4-phenyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-amine
CID 44401088
[2-(4-Methoxy-phenyl)-2-(4-phenyl-piperazin-1-yl)-ethyl]-(2-p-tolyl-ethyl)-amine
CID 44401226
4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline
CID 45485177
4-{[4-(Benzyloxy)benzyl]amino}phenol
CID 833994
N-(4-Fluorophenyl)-4-methoxybenzenemethanamine
CID 4590297
N-{2-[(2-fluorobenzyl)oxy]benzyl}-3-methylaniline
CID 893345

Frequently Asked Questions

What is the IUPAC name of N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline?
The IUPAC name of N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline (CID 131982590) is N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline.
What is the SMILES notation for N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline?
The canonical SMILES for N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline is C=CCOc1ccc(C(Nc2ccc(F)cc2)C(C)CC=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline?
The InChIKey is ZYZHKDSIJIVGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3NO/c1-3-22-38-31-19-9-26(10-20-31)33(37-30-17-15-29(36)16-18-30)23(2)4-21-32(24-5-11-27(34)12-6-24)25-7-13-28(35)14-8-25/h3,5-21,23,33,37H,1,4,22H2,2H3.
What are the key properties of N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline?
N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline has a molecular weight of 513.60 g/mol, XLogP of 8.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline is sourced from PubChem (CID 131982590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).