3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline

C16H17ClFNO2 — CID 43772873

IUPAC3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCCOc1cccc(CNc2cccc(Cl)c2F)c1OC
InChIInChI=1S/C16H17ClFNO2/c1-3-21-14-9-4-6-11(16(14)20-2)10-19-13-8-5-7-12(17)15(13)18/h4-9,19H,3,10H2,1-2H3
InChIKeyHQQXALJVWRRSHB-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.50
Rot. Bonds6

About 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline

3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline (PubChem CID 43772873) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline
PubChem CID43772873
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCCOc1cccc(CNc2cccc(Cl)c2F)c1OC
InChIInChI=1S/C16H17ClFNO2/c1-3-21-14-9-4-6-11(16(14)20-2)10-19-13-8-5-7-12(17)15(13)18/h4-9,19H,3,10H2,1-2H3
InChIKeyHQQXALJVWRRSHB-UHFFFAOYSA-N
XLogP4.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 43757786
4-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylaniline
CID 43766538
N-[(3-ethoxy-2-methoxyphenyl)methyl]-4-iodoaniline
CID 43773219
4-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 114487194
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716521
3-chloro-2-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 63867022
2-[(3-ethoxy-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 43771181
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 55071667
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79090813
N-[(3-ethoxy-2-methoxyphenyl)methyl]-1-methylpyrazol-3-amine
CID 54921625
N-[(3-ethoxy-2-methoxyphenyl)methyl]-1-methylcyclopropan-1-amine
CID 113238202

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline?
The IUPAC name of 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline (CID 43772873) is 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline is CCOc1cccc(CNc2cccc(Cl)c2F)c1OC.
What is the InChIKey of 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline?
The InChIKey is HQQXALJVWRRSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-3-21-14-9-4-6-11(16(14)20-2)10-19-13-8-5-7-12(17)15(13)18/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline?
3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline has a molecular weight of 309.77 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 43772873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).