3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline

C16H17ClFNO3 — CID 784379

IUPAC3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(F)c(Cl)c2)c(OC)c1OC
InChIInChI=1S/C16H17ClFNO3/c1-20-14-7-4-10(15(21-2)16(14)22-3)9-19-11-5-6-13(18)12(17)8-11/h4-8,19H,9H2,1-3H3
InChIKeyXMYDPYUBBFSDQG-UHFFFAOYSA-N
MW325.77 g/mol
LogP4.12
Rot. Bonds6

About 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline

3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline (PubChem CID 784379) has the molecular formula C16H17ClFNO3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
PubChem CID784379
Molecular FormulaC16H17ClFNO3
Molecular Weight325.77 g/mol
Exact Mass325.09
IUPAC Name3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(F)c(Cl)c2)c(OC)c1OC
InChIInChI=1S/C16H17ClFNO3/c1-20-14-7-4-10(15(21-2)16(14)22-3)9-19-11-5-6-13(18)12(17)8-11/h4-8,19H,9H2,1-3H3
InChIKeyXMYDPYUBBFSDQG-UHFFFAOYSA-N
XLogP4.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline (CID 784379) is 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline is COc1ccc(CNc2ccc(F)c(Cl)c2)c(OC)c1OC.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The InChIKey is XMYDPYUBBFSDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO3/c1-20-14-7-4-10(15(21-2)16(14)22-3)9-19-11-5-6-13(18)12(17)8-11/h4-8,19H,9H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline has a molecular weight of 325.77 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 784379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).