N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline

C14H11BrF3NO — CID 107101708

IUPACN-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
SMILESFc1cccc(NCCOc2cc(Br)cc(F)c2F)c1
InChIInChI=1S/C14H11BrF3NO/c15-9-6-12(17)14(18)13(7-9)20-5-4-19-11-3-1-2-10(16)8-11/h1-3,6-8,19H,4-5H2
InChIKeyMVYHGRDMPFEYQJ-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.36
Rot. Bonds5

About N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline

N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline (PubChem CID 107101708) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
PubChem CID107101708
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC NameN-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
SMILESFc1cccc(NCCOc2cc(Br)cc(F)c2F)c1
InChIInChI=1S/C14H11BrF3NO/c15-9-6-12(17)14(18)13(7-9)20-5-4-19-11-3-1-2-10(16)8-11/h1-3,6-8,19H,4-5H2
InChIKeyMVYHGRDMPFEYQJ-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
CID 63517825
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886
3-fluoro-N-(2-naphthalen-1-yloxyethyl)aniline
CID 63506410
N-[2-(2-ethoxyphenoxy)ethyl]-3-fluoroaniline
CID 62572879
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
CID 107097705
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclohexanamine
CID 107101679
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline?
The IUPAC name of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline (CID 107101708) is N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline.
What is the SMILES notation for N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline?
The canonical SMILES for N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline is Fc1cccc(NCCOc2cc(Br)cc(F)c2F)c1.
What is the InChIKey of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline?
The InChIKey is MVYHGRDMPFEYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-9-6-12(17)14(18)13(7-9)20-5-4-19-11-3-1-2-10(16)8-11/h1-3,6-8,19H,4-5H2.
What are the key properties of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline?
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline has a molecular weight of 346.15 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline is sourced from PubChem (CID 107101708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).