N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine

C27H34F3NO — CID 141074424

IUPACN-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCCCCCCCC#Cc1ccc(CONC(C)(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H34F3NO/c1-4-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)21-32-31-26(2,3)24-17-19-25(20-18-24)27(28,29)30/h13-20,31H,4-10,21H2,1-3H3
InChIKeyCGOMXENESROKFC-UHFFFAOYSA-N
MW445.57 g/mol
LogP7.76
Rot. Bonds11

About N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine

N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 141074424) has the molecular formula C27H34F3NO and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID141074424
Molecular FormulaC27H34F3NO
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC NameN-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCCCCCCCC#Cc1ccc(CONC(C)(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H34F3NO/c1-4-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)21-32-31-26(2,3)24-17-19-25(20-18-24)27(28,29)30/h13-20,31H,4-10,21H2,1-3H3
InChIKeyCGOMXENESROKFC-UHFFFAOYSA-N
XLogP7.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-(3-fluoro-4-methylphenyl)-N-phenylmethoxypent-1-en-1-amine
CID 90926595
1-(3-fluoro-4-methylphenyl)-N-phenylmethoxybut-1-en-1-amine
CID 91484777
3-Phenyl-5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 123417533
N-[(4-dec-1-ynylphenyl)methoxy]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 141074547
N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 141168379
1-(3-fluoro-4-methylphenyl)-N-phenylmethoxyethanamine
CID 82709593
1-(2,5-difluoro-4-methylphenyl)-N-phenylmethoxyethanamine
CID 82710401
N-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 82712525
N-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 82712527
N-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 82712529
1-(4-fluorophenyl)-N-phenylmethoxypentan-1-amine
CID 82712560

Frequently Asked Questions

What is the IUPAC name of N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine (CID 141074424) is N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine is CCCCCCCCC#Cc1ccc(CONC(C)(C)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is CGOMXENESROKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO/c1-4-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)21-32-31-26(2,3)24-17-19-25(20-18-24)27(28,29)30/h13-20,31H,4-10,21H2,1-3H3.
What are the key properties of N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine?
N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 445.57 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-dec-1-ynylphenyl)methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 141074424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).