N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine

C14H20Cl2FNO2 — CID 79548563

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CNC(C)c1c(Cl)ccc(F)c1Cl)OCC
InChIInChI=1S/C14H20Cl2FNO2/c1-4-19-12(20-5-2)8-18-9(3)13-10(15)6-7-11(17)14(13)16/h6-7,9,12,18H,4-5,8H2,1-3H3
InChIKeyRGCKMSCPNYHZRB-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.18
Rot. Bonds8

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine (PubChem CID 79548563) has the molecular formula C14H20Cl2FNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
PubChem CID79548563
Molecular FormulaC14H20Cl2FNO2
Molecular Weight324.22 g/mol
Exact Mass323.09
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CNC(C)c1c(Cl)ccc(F)c1Cl)OCC
InChIInChI=1S/C14H20Cl2FNO2/c1-4-19-12(20-5-2)8-18-9(3)13-10(15)6-7-11(17)14(13)16/h6-7,9,12,18H,4-5,8H2,1-3H3
InChIKeyRGCKMSCPNYHZRB-UHFFFAOYSA-N
XLogP4.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 79548559
N-[1-(3,4-dichlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548546
(2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol
CID 122131753
methyl 2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetate
CID 43545015
3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]pentan-3-ol
CID 65105547
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
2,2-diethoxy-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]ethanamine
CID 83075998
ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
CID 64578328
N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 81378877
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261722
3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N,N-diethylpropanamide
CID 60925290

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine (CID 79548563) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine is CCOC(CNC(C)c1c(Cl)ccc(F)c1Cl)OCC.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine?
The InChIKey is RGCKMSCPNYHZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2FNO2/c1-4-19-12(20-5-2)8-18-9(3)13-10(15)6-7-11(17)14(13)16/h6-7,9,12,18H,4-5,8H2,1-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine has a molecular weight of 324.22 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 79548563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).