N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine

C13H17ClF3NO2 — CID 115954964

IUPACN-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Cl)c1OCCC(F)(F)F
InChIInChI=1S/C13H17ClF3NO2/c1-19-8-6-18-9-10-3-2-4-11(14)12(10)20-7-5-13(15,16)17/h2-4,18H,5-9H2,1H3
InChIKeyWFNQZEZHDPKWEZ-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.41
Rot. Bonds8

About N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 115954964) has the molecular formula C13H17ClF3NO2 and a molecular weight of 311.73 g/mol. Its IUPAC name is N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID115954964
Molecular FormulaC13H17ClF3NO2
Molecular Weight311.73 g/mol
Exact Mass311.09
IUPAC NameN-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Cl)c1OCCC(F)(F)F
InChIInChI=1S/C13H17ClF3NO2/c1-19-8-6-18-9-10-3-2-4-11(14)12(10)20-7-5-13(15,16)17/h2-4,18H,5-9H2,1H3
InChIKeyWFNQZEZHDPKWEZ-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.41
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

methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954905
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610606
3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylpropanamide
CID 115954979
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 112610592
N-[[3-chloro-2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954879
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylacetamide
CID 115954882
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954891
N-[[3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 115954899
2-[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 112614997
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 115954939

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine (CID 115954964) is N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Cl)c1OCCC(F)(F)F.
What is the InChIKey of N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is WFNQZEZHDPKWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2/c1-19-8-6-18-9-10-3-2-4-11(14)12(10)20-7-5-13(15,16)17/h2-4,18H,5-9H2,1H3.
What are the key properties of N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 311.73 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115954964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).