N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine

C29H30F3NO — CID 141168379

IUPACN-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCCCc1ccc(C#Cc2ccc(CONC(C)(C)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H30F3NO/c1-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)21-34-33-28(2,3)26-17-19-27(20-18-26)29(30,31)32/h7-10,13-20,33H,4-6,21H2,1-3H3
InChIKeyUCSFSVOFRLNPPS-UHFFFAOYSA-N
MW465.56 g/mol
LogP7.40
Rot. Bonds8

About N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine

N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 141168379) has the molecular formula C29H30F3NO and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID141168379
Molecular FormulaC29H30F3NO
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC NameN-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCCCc1ccc(C#Cc2ccc(CONC(C)(C)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H30F3NO/c1-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)21-34-33-28(2,3)26-17-19-27(20-18-26)29(30,31)32/h7-10,13-20,33H,4-6,21H2,1-3H3
InChIKeyUCSFSVOFRLNPPS-UHFFFAOYSA-N
XLogP7.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropylidene-N-[(2-methyl-3-phenylphenyl)methoxy]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 53737594
N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine
CID 134186954
N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 141074424
N-[(4-dec-1-ynylphenyl)methoxy]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 141074547
(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine
CID 12006404
1-(3-fluoro-4-methylphenyl)-N-phenylmethoxyethanamine
CID 82709593
1-(2,5-difluoro-4-methylphenyl)-N-phenylmethoxyethanamine
CID 82710401
N-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 82712529
4,4-Difluoro-1-[4-(methoxymethyl)phenyl]cyclohexan-1-amine
CID 165850908
1-cyclopropylidene-1-(4-ethylphenyl)-N-[(2-methyl-3-phenylphenyl)methoxy]methanamine
CID 53692859
1-cyclopropylidene-1-(2,4-dimethylphenyl)-N-[(2-methyl-3-phenylphenyl)methoxy]methanamine
CID 54144881
N-phenylmethoxy-1-(4-phenylphenyl)methanamine
CID 172850399

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine (CID 141168379) is N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine is CCCCc1ccc(C#Cc2ccc(CONC(C)(C)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is UCSFSVOFRLNPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO/c1-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)21-34-33-28(2,3)26-17-19-27(20-18-26)29(30,31)32/h7-10,13-20,33H,4-6,21H2,1-3H3.
What are the key properties of N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 465.56 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 141168379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).