3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline

C15H14Cl2FNO2 — CID 107572862

IUPAC3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
SMILESCOc1cc(CNc2cc(Cl)c(F)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C15H14Cl2FNO2/c1-20-11-3-9(4-12(7-11)21-2)8-19-10-5-13(16)15(18)14(17)6-10/h3-7,19H,8H2,1-2H3
InChIKeyHFSRZJXGFNCPQF-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.76
Rot. Bonds5

About 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline

3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline (PubChem CID 107572862) has the molecular formula C15H14Cl2FNO2 and a molecular weight of 330.19 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
PubChem CID107572862
Molecular FormulaC15H14Cl2FNO2
Molecular Weight330.19 g/mol
Exact Mass329.04
IUPAC Name3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
SMILESCOc1cc(CNc2cc(Cl)c(F)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C15H14Cl2FNO2/c1-20-11-3-9(4-12(7-11)21-2)8-19-10-5-13(16)15(18)14(17)6-10/h3-7,19H,8H2,1-2H3
InChIKeyHFSRZJXGFNCPQF-UHFFFAOYSA-N
XLogP4.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 107572617
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
CID 107572501
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
N-[(3-chloro-4-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 106816044
N-[(3-chloro-4-methoxyphenyl)methyl]-3,5-dimethoxyaniline
CID 65022418
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
N-[(3,5-dimethoxyphenyl)methyl]-4-propylaniline
CID 29030576
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 107572836
2,6-dichloro-4-[(4-methoxyanilino)methyl]phenol
CID 126119272
methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate
CID 107572628

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline (CID 107572862) is 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline is COc1cc(CNc2cc(Cl)c(F)c(Cl)c2)cc(OC)c1.
What is the InChIKey of 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline?
The InChIKey is HFSRZJXGFNCPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNO2/c1-20-11-3-9(4-12(7-11)21-2)8-19-10-5-13(16)15(18)14(17)6-10/h3-7,19H,8H2,1-2H3.
What are the key properties of 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline?
3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline has a molecular weight of 330.19 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107572862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).