1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

C13H16Cl2FNO2 — CID 54907786

IUPAC1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-8(17-6-9-7-18-2-3-19-9)10-4-13(16)12(15)5-11(10)14/h4-5,8-9,17H,2-3,6-7H2,1H3
InChIKeyRPEZKFVYMQPZDJ-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.20
Rot. Bonds4

About 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (PubChem CID 54907786) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
PubChem CID54907786
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-8(17-6-9-7-18-2-3-19-9)10-4-13(16)12(15)5-11(10)14/h4-5,8-9,17H,2-3,6-7H2,1H3
InChIKeyRPEZKFVYMQPZDJ-UHFFFAOYSA-N
XLogP3.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichloro-5-fluorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 79083307
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907301
1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 113260327
1-(2,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)propan-1-amine
CID 54907161
1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396
1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 65197124
1-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 61023281
N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 107476476
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321
N-(2-cyclohexylethyl)-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 63450527
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (CID 54907786) is 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is CC(NCC1COCCO1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The InChIKey is RPEZKFVYMQPZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2/c1-8(17-6-9-7-18-2-3-19-9)10-4-13(16)12(15)5-11(10)14/h4-5,8-9,17H,2-3,6-7H2,1H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine has a molecular weight of 308.18 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 54907786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).