N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

C12H16ClF2NO2 — CID 103081267

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCOc1ccc(Cl)cc1CNCCOCC(F)F
InChIInChI=1S/C12H16ClF2NO2/c1-17-11-3-2-10(13)6-9(11)7-16-4-5-18-8-12(14)15/h2-3,6,12,16H,4-5,7-8H2,1H3
InChIKeyATEXAPACAKELRW-UHFFFAOYSA-N
MW279.71 g/mol
LogP2.72
Rot. Bonds8

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (PubChem CID 103081267) has the molecular formula C12H16ClF2NO2 and a molecular weight of 279.71 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
PubChem CID103081267
Molecular FormulaC12H16ClF2NO2
Molecular Weight279.71 g/mol
Exact Mass279.08
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCOc1ccc(Cl)cc1CNCCOCC(F)F
InChIInChI=1S/C12H16ClF2NO2/c1-17-11-3-2-10(13)6-9(11)7-16-4-5-18-8-12(14)15/h2-3,6,12,16H,4-5,7-8H2,1H3
InChIKeyATEXAPACAKELRW-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315529
1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149649
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081067
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081168
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43410931
2-(2,2-difluoroethoxy)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 103081100
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (CID 103081267) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is COc1ccc(Cl)cc1CNCCOCC(F)F.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The InChIKey is ATEXAPACAKELRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2/c1-17-11-3-2-10(13)6-9(11)7-16-4-5-18-8-12(14)15/h2-3,6,12,16H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine has a molecular weight of 279.71 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is sourced from PubChem (CID 103081267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).