1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine

C13H17ClF3NO3 — CID 61492349

IUPAC1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)c(OCCOCC(F)(F)F)c(OC)c1
InChIInChI=1S/C13H17ClF3NO3/c1-18-7-9-5-10(14)12(11(6-9)19-2)21-4-3-20-8-13(15,16)17/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyFEIWMDONCMTWOQ-UHFFFAOYSA-N
MW327.73 g/mol
LogP3.03
Rot. Bonds8

About 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine

1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine (PubChem CID 61492349) has the molecular formula C13H17ClF3NO3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine
PubChem CID61492349
Molecular FormulaC13H17ClF3NO3
Molecular Weight327.73 g/mol
Exact Mass327.08
IUPAC Name1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)c(OCCOCC(F)(F)F)c(OC)c1
InChIInChI=1S/C13H17ClF3NO3/c1-18-7-9-5-10(14)12(11(6-9)19-2)21-4-3-20-8-13(15,16)17/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyFEIWMDONCMTWOQ-UHFFFAOYSA-N
XLogP3.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.03
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

1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
6-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702314
5-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]pentan-1-ol
CID 62227458
1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490499
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
1-[3-chloro-4-(2-imidazol-1-ylethoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 60878545
1-[3-chloro-5-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 61492912
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
1-[3,5-dimethoxy-4-(3-methoxypropoxy)phenyl]-N-methylmethanamine
CID 54936066
[4-(2-butoxyethoxy)-3-chloro-5-methoxyphenyl]methanamine
CID 61483236
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine (CID 61492349) is 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine is CNCc1cc(Cl)c(OCCOCC(F)(F)F)c(OC)c1.
What is the InChIKey of 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine?
The InChIKey is FEIWMDONCMTWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO3/c1-18-7-9-5-10(14)12(11(6-9)19-2)21-4-3-20-8-13(15,16)17/h5-6,18H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine?
1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine has a molecular weight of 327.73 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 61492349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).