N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline

C14H12BrClFNO — CID 107365021

IUPACN-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrClFNO/c15-10-1-3-14(4-2-10)19-6-5-18-13-8-11(16)7-12(17)9-13/h1-4,7-9,18H,5-6H2
InChIKeyIJCCQBWURQIIAT-UHFFFAOYSA-N
MW344.61 g/mol
LogP4.73
Rot. Bonds5

About N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline

N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline (PubChem CID 107365021) has the molecular formula C14H12BrClFNO and a molecular weight of 344.61 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline
PubChem CID107365021
Molecular FormulaC14H12BrClFNO
Molecular Weight344.61 g/mol
Exact Mass342.98
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrClFNO/c15-10-1-3-14(4-2-10)19-6-5-18-13-8-11(16)7-12(17)9-13/h1-4,7-9,18H,5-6H2
InChIKeyIJCCQBWURQIIAT-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

N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
4-bromo-N-[2-(3,5-difluorophenoxy)ethyl]aniline
CID 63515607
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-chloroaniline
CID 81325478
4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline
CID 64601611
N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline
CID 63487821
2-bromo-6-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 107611223
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945
2-[4-[(3-chloro-5-fluoroanilino)methyl]phenoxy]acetamide
CID 103818405
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline (CID 107365021) is N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline is Fc1cc(Cl)cc(NCCOc2ccc(Br)cc2)c1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline?
The InChIKey is IJCCQBWURQIIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO/c15-10-1-3-14(4-2-10)19-6-5-18-13-8-11(16)7-12(17)9-13/h1-4,7-9,18H,5-6H2.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline?
N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline 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-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline is sourced from PubChem (CID 107365021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).