N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine

C11H15ClFNO2 — CID 83305080

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1ccc(F)cc1Cl)OC
InChIInChI=1S/C11H15ClFNO2/c1-15-11(16-2)7-14-6-8-3-4-9(13)5-10(8)12/h3-5,11,14H,6-7H2,1-2H3
InChIKeyPWBBAFHDYQMQRY-UHFFFAOYSA-N
MW247.70 g/mol
LogP2.19
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine (PubChem CID 83305080) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine
PubChem CID83305080
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1ccc(F)cc1Cl)OC
InChIInChI=1S/C11H15ClFNO2/c1-15-11(16-2)7-14-6-8-3-4-9(13)5-10(8)12/h3-5,11,14H,6-7H2,1-2H3
InChIKeyPWBBAFHDYQMQRY-UHFFFAOYSA-N
XLogP2.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.19
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

Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
Benzylamine, 2,4-dichloro-N-(2-ethoxyethyl)-
CID 52317
N-(2,4-dichlorobenzyl)-2-methoxyethanamine hydrochloride
CID 6460284
N-Benzyl-2,2-dimethoxyethan-1-amine
CID 276572
[(2-Chloro-6-fluorophenyl)methyl](propyl)amine
CID 4716596
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
Methyl [(2-chlorobenzyl)amino]acetate
CID 15280940
Methyl 2-(((2-chlorophenyl)methyl)amino)acetate hydrochloride
CID 45791584
N-[(2-chlorophenyl)methyl]oxetan-3-amine
CID 56604677
((3-Chlorophenyl)methyl)(2,2-dimethoxyethyl)amine
CID 60657354
2-(2-chloroethoxy)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 103049983

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine (CID 83305080) is N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine is COC(CNCc1ccc(F)cc1Cl)OC.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
The InChIKey is PWBBAFHDYQMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-15-11(16-2)7-14-6-8-3-4-9(13)5-10(8)12/h3-5,11,14H,6-7H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine has a molecular weight of 247.70 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 83305080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).