N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

C13H17ClF3NO — CID 62109739

IUPACN-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNCC(OCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClF3NO/c1-2-7-18-8-12(19-9-13(15,16)17)10-3-5-11(14)6-4-10/h3-6,12,18H,2,7-9H2,1H3
InChIKeyWLAYLVIMBLQLDR-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.96
Rot. Bonds7

About N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 62109739) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID62109739
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC NameN-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNCC(OCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClF3NO/c1-2-7-18-8-12(19-9-13(15,16)17)10-3-5-11(14)6-4-10/h3-6,12,18H,2,7-9H2,1H3
InChIKeyWLAYLVIMBLQLDR-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.96
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-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethyl]propan-1-amine
CID 66275084
N-[2-(4-chlorophenyl)-2-propoxyethyl]propan-1-amine
CID 55036697
N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine
CID 82958751
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62108346
2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792495
2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617850
2-(4-chlorophenyl)-N-propyloctan-1-amine
CID 79437453
2-(4-methoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 62109907
2-(4-chlorophenyl)-N-propylnonan-1-amine
CID 79438605
2-(4-chlorophenyl)-6-methoxy-N-propylhexan-1-amine
CID 104649470
1-(4-chlorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 64566182
N-(2-phenyl-2-propan-2-yloxyethyl)propan-1-amine
CID 62108020

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 62109739) is N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CCCNCC(OCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is WLAYLVIMBLQLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-2-7-18-8-12(19-9-13(15,16)17)10-3-5-11(14)6-4-10/h3-6,12,18H,2,7-9H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 62109739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).