N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine

C12H17ClFNO2 — CID 60816810

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNC(C)c1ccc(F)c(Cl)c1)OC
InChIInChI=1S/C12H17ClFNO2/c1-8(15-7-12(16-2)17-3)9-4-5-11(14)10(13)6-9/h4-6,8,12,15H,7H2,1-3H3
InChIKeySXNUZDLSEVXCHW-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.75
Rot. Bonds6

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine (PubChem CID 60816810) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
PubChem CID60816810
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNC(C)c1ccc(F)c(Cl)c1)OC
InChIInChI=1S/C12H17ClFNO2/c1-8(15-7-12(16-2)17-3)9-4-5-11(14)10(13)6-9/h4-6,8,12,15H,7H2,1-3H3
InChIKeySXNUZDLSEVXCHW-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine (CID 60816810) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine is COC(CNC(C)c1ccc(F)c(Cl)c1)OC.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The InChIKey is SXNUZDLSEVXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2/c1-8(15-7-12(16-2)17-3)9-4-5-11(14)10(13)6-9/h4-6,8,12,15H,7H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine has a molecular weight of 261.72 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 60816810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).