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

C15H13Br2ClFNO — CID 43786135

IUPAC4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
SMILESCCOc1c(Br)cc(CNc2ccc(Cl)c(F)c2)cc1Br
InChIInChI=1S/C15H13Br2ClFNO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-10-3-4-13(18)14(19)7-10/h3-7,20H,2,8H2,1H3
InChIKeyCTKBMJKHHXFVAY-UHFFFAOYSA-N
MW437.53 g/mol
LogP6.01
Rot. Bonds5

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

4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline (PubChem CID 43786135) has the molecular formula C15H13Br2ClFNO and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
PubChem CID43786135
Molecular FormulaC15H13Br2ClFNO
Molecular Weight437.53 g/mol
Exact Mass434.90
IUPAC Name4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
SMILESCCOc1c(Br)cc(CNc2ccc(Cl)c(F)c2)cc1Br
InChIInChI=1S/C15H13Br2ClFNO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-10-3-4-13(18)14(19)7-10/h3-7,20H,2,8H2,1H3
InChIKeyCTKBMJKHHXFVAY-UHFFFAOYSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline
CID 43773097
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
CID 43773972
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
CID 63445412
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline?
The IUPAC name of 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline (CID 43786135) is 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline is CCOc1c(Br)cc(CNc2ccc(Cl)c(F)c2)cc1Br.
What is the InChIKey of 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline?
The InChIKey is CTKBMJKHHXFVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClFNO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-10-3-4-13(18)14(19)7-10/h3-7,20H,2,8H2,1H3.
What are the key properties of 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline?
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline has a molecular weight of 437.53 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline is sourced from PubChem (CID 43786135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).