N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline

C14H12BrClFNO — CID 114676990

IUPACN-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
SMILESFc1ccc(Br)cc1OCCNc1cccc(Cl)c1
InChIInChI=1S/C14H12BrClFNO/c15-10-4-5-13(17)14(8-10)19-7-6-18-12-3-1-2-11(16)9-12/h1-5,8-9,18H,6-7H2
InChIKeyRHBHUNKZXGTJCI-UHFFFAOYSA-N
MW344.61 g/mol
LogP4.73
Rot. Bonds5

About N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline

N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline (PubChem CID 114676990) has the molecular formula C14H12BrClFNO and a molecular weight of 344.61 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
PubChem CID114676990
Molecular FormulaC14H12BrClFNO
Molecular Weight344.61 g/mol
Exact Mass342.98
IUPAC NameN-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
SMILESFc1ccc(Br)cc1OCCNc1cccc(Cl)c1
InChIInChI=1S/C14H12BrClFNO/c15-10-4-5-13(17)14(8-10)19-7-6-18-12-3-1-2-11(16)9-12/h1-5,8-9,18H,6-7H2
InChIKeyRHBHUNKZXGTJCI-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-chloroaniline
CID 81325478
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
CID 55195520
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
CID 107101708
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
CID 63504584
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline?
The IUPAC name of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline (CID 114676990) is N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline is Fc1ccc(Br)cc1OCCNc1cccc(Cl)c1.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline?
The InChIKey is RHBHUNKZXGTJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO/c15-10-4-5-13(17)14(8-10)19-7-6-18-12-3-1-2-11(16)9-12/h1-5,8-9,18H,6-7H2.
What are the key properties of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline?
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline has a molecular weight of 344.61 g/mol, XLogP of 4.73, 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-fluorophenoxy)ethyl]-3-chloroaniline is sourced from PubChem (CID 114676990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).