N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine

C16H24F3NO — CID 82783070

IUPACN-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
SMILESCc1ccc(C(CNC(C)C)OCCCC(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-12(2)20-11-15(14-7-5-13(3)6-8-14)21-10-4-9-16(17,18)19/h5-8,12,15,20H,4,9-11H2,1-3H3
InChIKeySJZGVVNXEAQITE-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.39
Rot. Bonds8

About N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine

N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine (PubChem CID 82783070) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
PubChem CID82783070
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
SMILESCc1ccc(C(CNC(C)C)OCCCC(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-12(2)20-11-15(14-7-5-13(3)6-8-14)21-10-4-9-16(17,18)19/h5-8,12,15,20H,4,9-11H2,1-3H3
InChIKeySJZGVVNXEAQITE-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylbutoxy)-2-(4-methylphenyl)ethyl]propan-2-amine
CID 55036236
N-[2-(4-methoxyphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-2-amine
CID 82962987
N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine
CID 82958751
2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792495
N-[2-(4-bromophenyl)-2-(3-methoxypropoxy)ethyl]propan-2-amine
CID 62106452
N-[2-(3-methoxypropoxy)-2-phenylethyl]propan-2-amine
CID 62107338
N-[2-(4-methylpentoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 63475005
N-[2-ethoxy-2-(4-fluorophenyl)ethyl]propan-2-amine
CID 62106031
N-[2-phenyl-2-(2-propan-2-yloxyethoxy)ethyl]propan-2-amine
CID 62108300
N-[2-(4-chlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]propan-2-amine
CID 115942640
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
CID 82791919
2-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82789383

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
The IUPAC name of N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine (CID 82783070) is N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine is Cc1ccc(C(CNC(C)C)OCCCC(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
The InChIKey is SJZGVVNXEAQITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-12(2)20-11-15(14-7-5-13(3)6-8-14)21-10-4-9-16(17,18)19/h5-8,12,15,20H,4,9-11H2,1-3H3.
What are the key properties of N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine has a molecular weight of 303.37 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine is sourced from PubChem (CID 82783070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).