N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline

C21H19ClFNO2 — CID 146000726

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline
SMILESCOc1ccc(-c2cc(NCc3ccc(F)cc3Cl)ccc2OC)cc1
InChIInChI=1S/C21H19ClFNO2/c1-25-18-8-4-14(5-9-18)19-12-17(7-10-21(19)26-2)24-13-15-3-6-16(23)11-20(15)22/h3-12,24H,13H2,1-2H3
InChIKeyMBABSDWVUACUCZ-UHFFFAOYSA-N
MW371.84 g/mol
LogP5.78
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline

N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline (PubChem CID 146000726) has the molecular formula C21H19ClFNO2 and a molecular weight of 371.84 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline
PubChem CID146000726
Molecular FormulaC21H19ClFNO2
Molecular Weight371.84 g/mol
Exact Mass371.11
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline
SMILESCOc1ccc(-c2cc(NCc3ccc(F)cc3Cl)ccc2OC)cc1
InChIInChI=1S/C21H19ClFNO2/c1-25-18-8-4-14(5-9-18)19-12-17(7-10-21(19)26-2)24-13-15-3-6-16(23)11-20(15)22/h3-12,24H,13H2,1-2H3
InChIKeyMBABSDWVUACUCZ-UHFFFAOYSA-N
XLogP5.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.84
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 28555155
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 28969852
N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 29034748
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573
4-fluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]aniline
CID 82131275
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethoxyaniline
CID 742591
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
N-[(2-chloro-5-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 102615378
2-(3-fluorophenyl)-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 8745498
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline (CID 146000726) is N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline is COc1ccc(-c2cc(NCc3ccc(F)cc3Cl)ccc2OC)cc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline?
The InChIKey is MBABSDWVUACUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO2/c1-25-18-8-4-14(5-9-18)19-12-17(7-10-21(19)26-2)24-13-15-3-6-16(23)11-20(15)22/h3-12,24H,13H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline?
N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline has a molecular weight of 371.84 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline is sourced from PubChem (CID 146000726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).