3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline

C15H15ClFNO2 — CID 784640

IUPAC3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline
SMILESCOc1cccc(CNc2ccc(F)c(Cl)c2)c1OC
InChIInChI=1S/C15H15ClFNO2/c1-19-14-5-3-4-10(15(14)20-2)9-18-11-6-7-13(17)12(16)8-11/h3-8,18H,9H2,1-2H3
InChIKeyPHEUPHRSZWVWAC-UHFFFAOYSA-N
MW295.74 g/mol
LogP4.11
Rot. Bonds5

About 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline

3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline (PubChem CID 784640) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline
PubChem CID784640
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Name3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline
SMILESCOc1cccc(CNc2ccc(F)c(Cl)c2)c1OC
InChIInChI=1S/C15H15ClFNO2/c1-19-14-5-3-4-10(15(14)20-2)9-18-11-6-7-13(17)12(16)8-11/h3-8,18H,9H2,1-2H3
InChIKeyPHEUPHRSZWVWAC-UHFFFAOYSA-N
XLogP4.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline (CID 784640) is 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline is COc1cccc(CNc2ccc(F)c(Cl)c2)c1OC.
What is the InChIKey of 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline?
The InChIKey is PHEUPHRSZWVWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-19-14-5-3-4-10(15(14)20-2)9-18-11-6-7-13(17)12(16)8-11/h3-8,18H,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline?
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline has a molecular weight of 295.74 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 784640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).