4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline

C15H13BrCl2FNO — CID 107787865

IUPAC4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c(F)c1
InChIInChI=1S/C15H13BrCl2FNO/c1-8(10-4-3-9(21-2)7-12(10)19)20-13-6-5-11(16)14(17)15(13)18/h3-8,20H,1-2H3
InChIKeyHYNVDNNRWDHGEK-UHFFFAOYSA-N
MW393.08 g/mol
LogP6.08
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline

4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline (PubChem CID 107787865) has the molecular formula C15H13BrCl2FNO and a molecular weight of 393.08 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
PubChem CID107787865
Molecular FormulaC15H13BrCl2FNO
Molecular Weight393.08 g/mol
Exact Mass390.95
IUPAC Name4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c(F)c1
InChIInChI=1S/C15H13BrCl2FNO/c1-8(10-4-3-9(21-2)7-12(10)19)20-13-6-5-11(16)14(17)15(13)18/h3-8,20H,1-2H3
InChIKeyHYNVDNNRWDHGEK-UHFFFAOYSA-N
XLogP6.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.08
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline
CID 43788791
2,4,6-tribromo-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43773626
2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol
CID 107787782
2,3-difluoro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 61074846
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
[(4-bromo-3-chloro-2-fluorophenyl)-(2-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 106765355
2-ethyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43764537
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
CID 107609953
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43785484
1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene
CID 114026269
2,4-dichloro-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43093470
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methoxyphenol
CID 43168127

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline (CID 107787865) is 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline is COc1ccc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c(F)c1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
The InChIKey is HYNVDNNRWDHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2FNO/c1-8(10-4-3-9(21-2)7-12(10)19)20-13-6-5-11(16)14(17)15(13)18/h3-8,20H,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline has a molecular weight of 393.08 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 107787865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).