3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline

C15H16ClFN2O — CID 83108940

IUPAC3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
SMILESCOc1c(C)cnc(CNc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H16ClFN2O/c1-9-7-19-14(10(2)15(9)20-3)8-18-11-4-5-13(17)12(16)6-11/h4-7,18H,8H2,1-3H3
InChIKeyDIFGENXIWOOEDO-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.11
Rot. Bonds4

About 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline

3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline (PubChem CID 83108940) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
PubChem CID83108940
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
SMILESCOc1c(C)cnc(CNc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H16ClFN2O/c1-9-7-19-14(10(2)15(9)20-3)8-18-11-4-5-13(17)12(16)6-11/h4-7,18H,8H2,1-3H3
InChIKeyDIFGENXIWOOEDO-UHFFFAOYSA-N
XLogP4.11
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline
CID 28568369
3-ethyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 28584402
4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylaniline
CID 28584179
2,4,6-tribromo-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 28992033
2-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol
CID 83454430
4-[(3-chloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20914661
2-chloro-4-fluoro-N-[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-oxopropyl]benzamide
CID 49353575
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
CID 1378381
3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline (CID 83108940) is 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline is COc1c(C)cnc(CNc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
The InChIKey is DIFGENXIWOOEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-9-7-19-14(10(2)15(9)20-3)8-18-11-4-5-13(17)12(16)6-11/h4-7,18H,8H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline has a molecular weight of 294.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 83108940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).