N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine

C15H13Cl3FNO — CID 43314088

IUPACN-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3FNO/c1-2-20-8-9-5-10(19)3-4-14(9)21-15-7-12(17)11(16)6-13(15)18/h3-7,20H,2,8H2,1H3
InChIKeyCDZLGGVNLDYDTQ-UHFFFAOYSA-N
MW348.63 g/mol
LogP5.69
Rot. Bonds5

About N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine

N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine (PubChem CID 43314088) has the molecular formula C15H13Cl3FNO and a molecular weight of 348.63 g/mol. Its IUPAC name is N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine
PubChem CID43314088
Molecular FormulaC15H13Cl3FNO
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC NameN-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3FNO/c1-2-20-8-9-5-10(19)3-4-14(9)21-15-7-12(17)11(16)6-13(15)18/h3-7,20H,2,8H2,1H3
InChIKeyCDZLGGVNLDYDTQ-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.63
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-chloro-4-fluorophenoxy)phenyl]methyl]ethanamine
CID 54880707
N-[[2-(2,4-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314106
N-[[5-fluoro-2-(4-fluorophenoxy)phenyl]methyl]ethanamine
CID 43314233
N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314367
N-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314185
N-[[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695682
N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075180
N-[[5-chloro-2-(2-chloro-5-methylphenoxy)phenyl]methyl]ethanamine
CID 114856304
N-[[4-chloro-2-(2,4-difluorophenoxy)phenyl]methyl]ethanamine
CID 114855205
N-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588
N-[[2-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62450280
N-[[3-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]methyl]ethanamine
CID 102990193

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine (CID 43314088) is N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine is CCNCc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine?
The InChIKey is CDZLGGVNLDYDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3FNO/c1-2-20-8-9-5-10(19)3-4-14(9)21-15-7-12(17)11(16)6-13(15)18/h3-7,20H,2,8H2,1H3.
What are the key properties of N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine?
N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine has a molecular weight of 348.63 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 43314088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).