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

C14H10Br2Cl2FNO — CID 107572617

IUPAC3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
SMILESCOc1c(Br)cc(CNc2cc(Cl)c(F)c(Cl)c2)cc1Br
InChIInChI=1S/C14H10Br2Cl2FNO/c1-21-14-9(15)2-7(3-10(14)16)6-20-8-4-11(17)13(19)12(18)5-8/h2-5,20H,6H2,1H3
InChIKeyCJXBSMGBUYPBMX-UHFFFAOYSA-N
MW457.95 g/mol
LogP6.28
Rot. Bonds4

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

3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline (PubChem CID 107572617) has the molecular formula C14H10Br2Cl2FNO and a molecular weight of 457.95 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
PubChem CID107572617
Molecular FormulaC14H10Br2Cl2FNO
Molecular Weight457.95 g/mol
Exact Mass454.85
IUPAC Name3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
SMILESCOc1c(Br)cc(CNc2cc(Cl)c(F)c(Cl)c2)cc1Br
InChIInChI=1S/C14H10Br2Cl2FNO/c1-21-14-9(15)2-7(3-10(14)16)6-20-8-4-11(17)13(19)12(18)5-8/h2-5,20H,6H2,1H3
InChIKeyCJXBSMGBUYPBMX-UHFFFAOYSA-N
XLogP6.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 56.28
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

3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
CID 107572862
5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43775987
N-[(3,5-dibromo-4-methoxyphenyl)methyl]thiophen-3-amine
CID 66352992
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline
CID 43775017
2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline
CID 66251869
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
CID 107572501
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
CID 43786135
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772765
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133371984
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline (CID 107572617) is 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline is COc1c(Br)cc(CNc2cc(Cl)c(F)c(Cl)c2)cc1Br.
What is the InChIKey of 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline?
The InChIKey is CJXBSMGBUYPBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2Cl2FNO/c1-21-14-9(15)2-7(3-10(14)16)6-20-8-4-11(17)13(19)12(18)5-8/h2-5,20H,6H2,1H3.
What are the key properties of 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline?
3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline has a molecular weight of 457.95 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107572617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).