2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline

C15H13BrF3NO — CID 107598304

IUPAC2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
SMILESCC(Nc1c(F)cccc1Br)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13BrF3NO/c1-9(20-14-12(16)3-2-4-13(14)17)10-5-7-11(8-6-10)21-15(18)19/h2-9,15,20H,1H3
InChIKeyRUBZZSOVIOFKDD-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.36
Rot. Bonds5

About 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline

2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline (PubChem CID 107598304) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
PubChem CID107598304
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
SMILESCC(Nc1c(F)cccc1Br)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13BrF3NO/c1-9(20-14-12(16)3-2-4-13(14)17)10-5-7-11(8-6-10)21-15(18)19/h2-9,15,20H,1H3
InChIKeyRUBZZSOVIOFKDD-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 107597769
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
2-bromo-6-fluoro-N-propan-2-ylaniline
CID 103747956
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoroaniline
CID 43099103
2-bromo-6-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 107598513
2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline
CID 81269412
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682
2,6-dibromo-N-[1-(4-ethoxyphenyl)ethyl]aniline
CID 107597432
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline
CID 107598516
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 107598084
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline (CID 107598304) is 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline is CC(Nc1c(F)cccc1Br)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline?
The InChIKey is RUBZZSOVIOFKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-9(20-14-12(16)3-2-4-13(14)17)10-5-7-11(8-6-10)21-15(18)19/h2-9,15,20H,1H3.
What are the key properties of 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline?
2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline has a molecular weight of 360.17 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline is sourced from PubChem (CID 107598304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).