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

C14H11Br2ClFNO — CID 43775987

IUPAC5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCOc1c(Br)cc(CNc2cc(Cl)ccc2F)cc1Br
InChIInChI=1S/C14H11Br2ClFNO/c1-20-14-10(15)4-8(5-11(14)16)7-19-13-6-9(17)2-3-12(13)18/h2-6,19H,7H2,1H3
InChIKeyIGCQROOQPPFHHT-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.62
Rot. Bonds4

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

5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline (PubChem CID 43775987) has the molecular formula C14H11Br2ClFNO and a molecular weight of 423.51 g/mol. Its IUPAC name is 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
PubChem CID43775987
Molecular FormulaC14H11Br2ClFNO
Molecular Weight423.51 g/mol
Exact Mass420.89
IUPAC Name5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCOc1c(Br)cc(CNc2cc(Cl)ccc2F)cc1Br
InChIInChI=1S/C14H11Br2ClFNO/c1-20-14-10(15)4-8(5-11(14)16)7-19-13-6-9(17)2-3-12(13)18/h2-6,19H,7H2,1H3
InChIKeyIGCQROOQPPFHHT-UHFFFAOYSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772765
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 107572617
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylaniline
CID 43787845
5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline
CID 43775017
3-bromo-5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxyaniline
CID 43689253
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43612705

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline?
The IUPAC name of 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline (CID 43775987) is 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline is COc1c(Br)cc(CNc2cc(Cl)ccc2F)cc1Br.
What is the InChIKey of 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline?
The InChIKey is IGCQROOQPPFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClFNO/c1-20-14-10(15)4-8(5-11(14)16)7-19-13-6-9(17)2-3-12(13)18/h2-6,19H,7H2,1H3.
What are the key properties of 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline?
5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline has a molecular weight of 423.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 43775987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).