N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline

C15H13BrF3NO — CID 43759521

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
SMILESCOc1ccc(C(C)Nc2ccc(F)c(F)c2F)cc1Br
InChIInChI=1S/C15H13BrF3NO/c1-8(9-3-6-13(21-2)10(16)7-9)20-12-5-4-11(17)14(18)15(12)19/h3-8,20H,1-2H3
InChIKeyOEWHIDQQGHLDBH-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.05
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline (PubChem CID 43759521) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
PubChem CID43759521
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
SMILESCOc1ccc(C(C)Nc2ccc(F)c(F)c2F)cc1Br
InChIInChI=1S/C15H13BrF3NO/c1-8(9-3-6-13(21-2)10(16)7-9)20-12-5-4-11(17)14(18)15(12)19/h3-8,20H,1-2H3
InChIKeyOEWHIDQQGHLDBH-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43760240
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline
CID 43775014
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
CID 43774920
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
CID 43785212
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline (CID 43759521) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline is COc1ccc(C(C)Nc2ccc(F)c(F)c2F)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline?
The InChIKey is OEWHIDQQGHLDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-8(9-3-6-13(21-2)10(16)7-9)20-12-5-4-11(17)14(18)15(12)19/h3-8,20H,1-2H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline has a molecular weight of 360.17 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 43759521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).