N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine

C26H29F3N2O — CID 134186954

IUPACN-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C(C)NOCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H29F3N2O/c1-3-16-30-17-20-4-8-22(9-5-20)19(2)31-32-18-21-6-10-23(11-7-21)24-12-14-25(15-13-24)26(27,28)29/h4-15,19,30-31H,3,16-18H2,1-2H3
InChIKeyYLPPXGWWJNTYDN-UHFFFAOYSA-N
MW442.53 g/mol
LogP6.65
Rot. Bonds10

About N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine

N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine (PubChem CID 134186954) has the molecular formula C26H29F3N2O and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine
PubChem CID134186954
Molecular FormulaC26H29F3N2O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC NameN-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C(C)NOCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H29F3N2O/c1-3-16-30-17-20-4-8-22(9-5-20)19(2)31-32-18-21-6-10-23(11-7-21)24-12-14-25(15-13-24)26(27,28)29/h4-15,19,30-31H,3,16-18H2,1-2H3
InChIKeyYLPPXGWWJNTYDN-UHFFFAOYSA-N
XLogP6.65
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine (CID 134186954) is N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(C(C)NOCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine?
The InChIKey is YLPPXGWWJNTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O/c1-3-16-30-17-20-4-8-22(9-5-20)19(2)31-32-18-21-6-10-23(11-7-21)24-12-14-25(15-13-24)26(27,28)29/h4-15,19,30-31H,3,16-18H2,1-2H3.
What are the key properties of N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine?
N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine has a molecular weight of 442.53 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 134186954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).