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

C15H13Br2ClFNO — CID 43773972

IUPAC2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
SMILESCCOc1c(Br)cc(CNc2ccc(F)cc2Cl)cc1Br
InChIInChI=1S/C15H13Br2ClFNO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-14-4-3-10(19)7-13(14)18/h3-7,20H,2,8H2,1H3
InChIKeyYSTSQKHWLRGDJR-UHFFFAOYSA-N
MW437.53 g/mol
LogP6.01
Rot. Bonds5

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

2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline (PubChem CID 43773972) has the molecular formula C15H13Br2ClFNO and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
PubChem CID43773972
Molecular FormulaC15H13Br2ClFNO
Molecular Weight437.53 g/mol
Exact Mass434.90
IUPAC Name2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
SMILESCCOc1c(Br)cc(CNc2ccc(F)cc2Cl)cc1Br
InChIInChI=1S/C15H13Br2ClFNO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-14-4-3-10(19)7-13(14)18/h3-7,20H,2,8H2,1H3
InChIKeyYSTSQKHWLRGDJR-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

2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
CID 63445412
2-chloro-N-[(3-ethoxyphenyl)methyl]-4-fluoroaniline
CID 60873888
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
CID 106528343
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
CID 43786135
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126181103
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline
CID 43773097
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63432667
2-bromo-4-[(2-ethoxy-4-fluoroanilino)methyl]phenol
CID 63047094
N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 83235362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline?
The IUPAC name of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline (CID 43773972) is 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline is CCOc1c(Br)cc(CNc2ccc(F)cc2Cl)cc1Br.
What is the InChIKey of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline?
The InChIKey is YSTSQKHWLRGDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClFNO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-14-4-3-10(19)7-13(14)18/h3-7,20H,2,8H2,1H3.
What are the key properties of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline?
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-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 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 43773972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).