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

C17H20ClFN2 — CID 103043132

IUPAC4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20ClFN2/c1-20-17(11-12-4-9-16(19)15(18)10-12)13-5-7-14(8-6-13)21(2)3/h4-10,17,20H,11H2,1-3H3
InChIKeyUENSHUSTMVHKTE-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.05
Rot. Bonds5

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

4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline (PubChem CID 103043132) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline
PubChem CID103043132
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Name4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20ClFN2/c1-20-17(11-12-4-9-16(19)15(18)10-12)13-5-7-14(8-6-13)21(2)3/h4-10,17,20H,11H2,1-3H3
InChIKeyUENSHUSTMVHKTE-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline (CID 103043132) is 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline is CNC(Cc1ccc(F)c(Cl)c1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
The InChIKey is UENSHUSTMVHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-20-17(11-12-4-9-16(19)15(18)10-12)13-5-7-14(8-6-13)21(2)3/h4-10,17,20H,11H2,1-3H3.
What are the key properties of 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline has a molecular weight of 306.81 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 103043132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).