3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline

C16H16Cl2FNO2 — CID 66541958

IUPAC3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OC
InChIInChI=1S/C16H16Cl2FNO2/c1-3-22-16-6-10(12(17)8-15(16)21-2)9-20-11-4-5-14(19)13(18)7-11/h4-8,20H,3,9H2,1-2H3
InChIKeyYOFRTNSJPPKTDZ-UHFFFAOYSA-N
MW344.21 g/mol
LogP5.15
Rot. Bonds6

About 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline

3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline (PubChem CID 66541958) has the molecular formula C16H16Cl2FNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
PubChem CID66541958
Molecular FormulaC16H16Cl2FNO2
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OC
InChIInChI=1S/C16H16Cl2FNO2/c1-3-22-16-6-10(12(17)8-15(16)21-2)9-20-11-4-5-14(19)13(18)7-11/h4-8,20H,3,9H2,1-2H3
InChIKeyYOFRTNSJPPKTDZ-UHFFFAOYSA-N
XLogP5.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.21
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
CID 66541758
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]benzenesulfonamide
CID 66542237
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 115761993
N-[4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]phenyl]acetamide
CID 66541994
N-[(4-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 114841875
3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542482
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
3-chloro-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 66540125
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline (CID 66541958) is 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline is CCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OC.
What is the InChIKey of 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline?
The InChIKey is YOFRTNSJPPKTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO2/c1-3-22-16-6-10(12(17)8-15(16)21-2)9-20-11-4-5-14(19)13(18)7-11/h4-8,20H,3,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline?
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline has a molecular weight of 344.21 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 66541958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).