N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine

C13H16F5NO — CID 105007866

IUPACN-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(COCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5NO/c1-3-5-19-7(6-20-4-2)8-9(14)11(16)13(18)12(17)10(8)15/h7,19H,3-6H2,1-2H3
InChIKeyNFONVCLWLYSPKM-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.46
Rot. Bonds7

About N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine

N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine (PubChem CID 105007866) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine
PubChem CID105007866
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC NameN-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(COCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5NO/c1-3-5-19-7(6-20-4-2)8-9(14)11(16)13(18)12(17)10(8)15/h7,19H,3-6H2,1-2H3
InChIKeyNFONVCLWLYSPKM-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine
CID 115837064
4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
CID 105054797
N-[1-[4-(difluoromethoxy)phenyl]-2-ethoxyethyl]propan-1-amine
CID 105007943
2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethanamine
CID 105007867
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
CID 105033689
N-[1-(5-bromofuran-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007868
4-[2-ethoxy-1-(propylamino)ethyl]-N,N-dimethylaniline
CID 105165096
1-ethoxy-N-propylbutan-2-amine
CID 62040391
N-[2-ethoxy-1-[3-(2-methylpropyl)phenyl]ethyl]propan-1-amine
CID 116544588
N-[1-(3-chloro-5-methylphenyl)-2-ethoxyethyl]propan-1-amine
CID 105007905
N-[2-ethoxy-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105165095
N-[1-(4,5-dibromothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007809

Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine (CID 105007866) is N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine is CCCNC(COCC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine?
The InChIKey is NFONVCLWLYSPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO/c1-3-5-19-7(6-20-4-2)8-9(14)11(16)13(18)12(17)10(8)15/h7,19H,3-6H2,1-2H3.
What are the key properties of N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine?
N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine has a molecular weight of 297.27 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 105007866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).