N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine

C13H19ClFNO2 — CID 78910475

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1c(F)cccc1Cl)OCC
InChIInChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)9-16-8-10-11(14)6-5-7-12(10)15/h5-7,13,16H,3-4,8-9H2,1-2H3
InChIKeyHIDQQOMLOHRPJO-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.97
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine

N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine (PubChem CID 78910475) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine
PubChem CID78910475
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1c(F)cccc1Cl)OCC
InChIInChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)9-16-8-10-11(14)6-5-7-12(10)15/h5-7,13,16H,3-4,8-9H2,1-2H3
InChIKeyHIDQQOMLOHRPJO-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Benzylamino)acetaldehyde diethyl acetal
CID 521961
Benzylamine, 2,4-dichloro-N-(2-ethoxyethyl)-
CID 52317
2,2-diethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 71521606
N-[[2,5-dichloro-4-[(2,2-dimethoxyethylamino)methyl]phenyl]methyl]-2,2-dimethoxyethanamine
CID 13085769
[(2-Chloro-4-fluorophenyl)methyl](3-ethoxypropyl)amine
CID 4548093
((3-Chlorophenyl)methyl)(2,2-dimethoxyethyl)amine
CID 60657354
3,4-Dichlorobenzyl-(2,2-dimethoxyethyl)amine
CID 23077596
2,2-diethoxy-N-[(4-methylphenyl)methyl]ethanamine
CID 78910468
N-(2-chloro-6-fluorobenzyl)-N-(3-ethoxypropyl)amine
CID 1814821
N-(2-Chloro-6-fluorobenzyl)-1-(tetrahydrofuran-2-yl)methanamine
CID 2959826
3-[(2-Chloro-6-fluorophenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 71860705
N-(2,2-dimethoxyethyl)-N-(4-fluorobenzyl)amine
CID 11615438

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine (CID 78910475) is N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine is CCOC(CNCc1c(F)cccc1Cl)OCC.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine?
The InChIKey is HIDQQOMLOHRPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)9-16-8-10-11(14)6-5-7-12(10)15/h5-7,13,16H,3-4,8-9H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine?
N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine has a molecular weight of 275.75 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 78910475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).