N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine

C15H22F3NO — CID 82958751

IUPACN-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine
SMILESCCCNCC(OCCC(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C15H22F3NO/c1-3-9-19-11-14(20-10-8-15(16,17)18)13-6-4-12(2)5-7-13/h4-7,14,19H,3,8-11H2,1-2H3
InChIKeyQZFKEXNFUPLRTK-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.00
Rot. Bonds8

About N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine

N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine (PubChem CID 82958751) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine
PubChem CID82958751
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine
SMILESCCCNCC(OCCC(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C15H22F3NO/c1-3-9-19-11-14(20-10-8-15(16,17)18)13-6-4-12(2)5-7-13/h4-7,14,19H,3,8-11H2,1-2H3
InChIKeyQZFKEXNFUPLRTK-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.00
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-(4-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
CID 82783070
N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 103285227
N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 62109739
N-[2-(4-chlorophenyl)-2-propoxyethyl]propan-1-amine
CID 55036697
4,4,4-trifluoro-1-(4-methylphenyl)-N-propylbutan-1-amine
CID 64565776
N-methyl-1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-amine
CID 82956623
N-[2-(4-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethyl]propan-1-amine
CID 66275084
N-[2-(4-methoxyphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-2-amine
CID 82962987
N-[2-(4-methylcyclohexyl)oxy-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63475863
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62108346
N-propyl-2-(4,4,4-trifluorobutoxy)propan-1-amine
CID 82792300
N-[2-(3,3,3-trifluoropropoxy)propyl]pentan-1-amine
CID 82959356

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine (CID 82958751) is N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine is CCCNCC(OCCC(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine?
The InChIKey is QZFKEXNFUPLRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-3-9-19-11-14(20-10-8-15(16,17)18)13-6-4-12(2)5-7-13/h4-7,14,19H,3,8-11H2,1-2H3.
What are the key properties of N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine?
N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 4.00, 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-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine is sourced from PubChem (CID 82958751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).