N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine

C11H15ClFNO2 — CID 59226238

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

About N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine

N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine (PubChem CID 59226238) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine
PubChem CID59226238
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1ccc(F)c(Cl)c1)OC
InChIInChI=1S/C11H15ClFNO2/c1-15-11(16-2)7-14-6-8-3-4-10(13)9(12)5-8/h3-5,11,14H,6-7H2,1-2H3
InChIKeyCMNWRGRDHIALBO-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

N-Benzyl-2,2-dimethoxyethan-1-amine
CID 276572
N-[[2,5-dichloro-4-[(2,2-dimethoxyethylamino)methyl]phenyl]methyl]-2,2-dimethoxyethanamine
CID 13085769
N-(3,4-Dichlorobenzyl)-2-methoxyethanamine
CID 594256
[(2-Chloro-4-fluorophenyl)methyl](3-ethoxypropyl)amine
CID 4548093
2-(3-Chloro-benzylamino)-ethanol
CID 4711790
2-(((3-Chlorophenyl)methyl)amino)ethan-1-ol hydrochloride
CID 17293670
((3-Chlorophenyl)methyl)(2,2-dimethoxyethyl)amine
CID 60657354
Methyl 2-{[(3-chlorophenyl)methyl]amino}acetate hydrochloride
CID 170913859
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 103041032
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
CID 103041037
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 103041085

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine (CID 59226238) is N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine is COC(CNCc1ccc(F)c(Cl)c1)OC.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
The InChIKey is CMNWRGRDHIALBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-15-11(16-2)7-14-6-8-3-4-10(13)9(12)5-8/h3-5,11,14H,6-7H2,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine?
N-[(3-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-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 59226238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).