N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline

C15H14BrF2NO — CID 43202029

IUPACN-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline
SMILESCC(Nc1ccccc1OC(F)F)c1cccc(Br)c1
InChIInChI=1S/C15H14BrF2NO/c1-10(11-5-4-6-12(16)9-11)19-13-7-2-3-8-14(13)20-15(17)18/h2-10,15,19H,1H3
InChIKeyPMNFOBRAXUFVRS-UHFFFAOYSA-N
MW342.18 g/mol
LogP5.22
Rot. Bonds5

About N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline

N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline (PubChem CID 43202029) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline
PubChem CID43202029
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline
SMILESCC(Nc1ccccc1OC(F)F)c1cccc(Br)c1
InChIInChI=1S/C15H14BrF2NO/c1-10(11-5-4-6-12(16)9-11)19-13-7-2-3-8-14(13)20-15(17)18/h2-10,15,19H,1H3
InChIKeyPMNFOBRAXUFVRS-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.18
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2-propoxyaniline
CID 43682326
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
(1R)-1-(3-bromophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 29281708
5-[1-[2-(difluoromethoxy)anilino]ethyl]benzene-1,3-diol
CID 107705148
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
N-[1-(3-bromophenyl)propyl]-2-propan-2-yloxyaniline
CID 43789736
5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline
CID 43555248
N-[1-(3-bromophenyl)ethyl]-5-fluoro-2-methylaniline
CID 43093379
N-[1-(3,4-difluorophenyl)ethyl]-2-propan-2-yloxyaniline
CID 43739215
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
2-(difluoromethoxy)-N-(4-methylpentan-2-yl)aniline
CID 43100384
2-(difluoromethoxy)-N-[1-(5-fluoro-2-pyridinyl)ethyl]aniline
CID 83118159

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline (CID 43202029) is N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline is CC(Nc1ccccc1OC(F)F)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline?
The InChIKey is PMNFOBRAXUFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-10(11-5-4-6-12(16)9-11)19-13-7-2-3-8-14(13)20-15(17)18/h2-10,15,19H,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline?
N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline has a molecular weight of 342.18 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-(difluoromethoxy)aniline is sourced from PubChem (CID 43202029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).