5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline

C15H13BrF3NO — CID 43555248

IUPAC5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline
SMILESCC(Nc1cc(Br)ccc1F)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H13BrF3NO/c1-9(20-14-8-11(16)5-6-13(14)17)10-3-2-4-12(7-10)21-15(18)19/h2-9,15,20H,1H3
InChIKeyFSTVOVOWVIRMLM-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.36
Rot. Bonds5

About 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline

5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline (PubChem CID 43555248) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline
PubChem CID43555248
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline
SMILESCC(Nc1cc(Br)ccc1F)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H13BrF3NO/c1-9(20-14-8-11(16)5-6-13(14)17)10-3-2-4-12(7-10)21-15(18)19/h2-9,15,20H,1H3
InChIKeyFSTVOVOWVIRMLM-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

5-bromo-2-fluoro-N-(1-naphthalen-2-ylethyl)aniline
CID 43555393
5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43555336
4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 107609316
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308
2-fluoro-N-[1-(3-methoxyphenyl)ethyl]-5-methylaniline
CID 43122780
N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline
CID 43202029
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline
CID 107631068
4-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-fluorophenol
CID 64792600
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
2,4-dibromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43683196
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline?
The IUPAC name of 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline (CID 43555248) is 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline is CC(Nc1cc(Br)ccc1F)c1cccc(OC(F)F)c1.
What is the InChIKey of 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline?
The InChIKey is FSTVOVOWVIRMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-9(20-14-8-11(16)5-6-13(14)17)10-3-2-4-12(7-10)21-15(18)19/h2-9,15,20H,1H3.
What are the key properties of 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline?
5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-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 5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline is sourced from PubChem (CID 43555248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).