N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

C13H18ClF2NO3 — CID 103081067

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCOc1cc(CNCCOCC(F)F)cc(Cl)c1OC
InChIInChI=1S/C13H18ClF2NO3/c1-18-11-6-9(5-10(14)13(11)19-2)7-17-3-4-20-8-12(15)16/h5-6,12,17H,3-4,7-8H2,1-2H3
InChIKeyOMMGCKADPOQSOL-UHFFFAOYSA-N
MW309.74 g/mol
LogP2.73
Rot. Bonds9

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (PubChem CID 103081067) has the molecular formula C13H18ClF2NO3 and a molecular weight of 309.74 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
PubChem CID103081067
Molecular FormulaC13H18ClF2NO3
Molecular Weight309.74 g/mol
Exact Mass309.09
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCOc1cc(CNCCOCC(F)F)cc(Cl)c1OC
InChIInChI=1S/C13H18ClF2NO3/c1-18-11-6-9(5-10(14)13(11)19-2)7-17-3-4-20-8-12(15)16/h5-6,12,17H,3-4,7-8H2,1-2H3
InChIKeyOMMGCKADPOQSOL-UHFFFAOYSA-N
XLogP2.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107890952
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207350

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (CID 103081067) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is COc1cc(CNCCOCC(F)F)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The InChIKey is OMMGCKADPOQSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO3/c1-18-11-6-9(5-10(14)13(11)19-2)7-17-3-4-20-8-12(15)16/h5-6,12,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine has a molecular weight of 309.74 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is sourced from PubChem (CID 103081067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).