4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline

C14H12BrClFNO — CID 116736483

IUPAC4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline
SMILESCCc1cc(Oc2cc(Br)c(F)cc2N)ccc1Cl
InChIInChI=1S/C14H12BrClFNO/c1-2-8-5-9(3-4-11(8)16)19-14-6-10(15)12(17)7-13(14)18/h3-7H,2,18H2,1H3
InChIKeyXYAMKBXMOKJUGD-UHFFFAOYSA-N
MW344.61 g/mol
LogP5.18
Rot. Bonds3

About 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline

4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline (PubChem CID 116736483) has the molecular formula C14H12BrClFNO and a molecular weight of 344.61 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline
PubChem CID116736483
Molecular FormulaC14H12BrClFNO
Molecular Weight344.61 g/mol
Exact Mass342.98
IUPAC Name4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline
SMILESCCc1cc(Oc2cc(Br)c(F)cc2N)ccc1Cl
InChIInChI=1S/C14H12BrClFNO/c1-2-8-5-9(3-4-11(8)16)19-14-6-10(15)12(17)7-13(14)18/h3-7H,2,18H2,1H3
InChIKeyXYAMKBXMOKJUGD-UHFFFAOYSA-N
XLogP5.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 116736446
2-(4-bromo-3-fluorophenoxy)-4-chloro-5-fluoroaniline
CID 114089163
4-bromo-2-(4-butylphenoxy)-5-fluoroaniline
CID 116736553
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
5-bromo-2-(4-ethoxyphenoxy)-4-fluoroaniline
CID 66111157
(1R)-1-[2-(4-chloro-3-ethylphenoxy)-6-fluorophenyl]ethanamine
CID 63532581
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
1-[4-(4-chloro-3-ethylphenoxy)-3-fluorophenyl]ethanamine
CID 43247772
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
2-[5-chloro-2-(4-chloro-3-ethylphenoxy)phenyl]ethanamine
CID 114863101
4-(4-chloro-3-ethylphenoxy)-3-(difluoromethyl)aniline
CID 63735170
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline (CID 116736483) is 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline is CCc1cc(Oc2cc(Br)c(F)cc2N)ccc1Cl.
What is the InChIKey of 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline?
The InChIKey is XYAMKBXMOKJUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO/c1-2-8-5-9(3-4-11(8)16)19-14-6-10(15)12(17)7-13(14)18/h3-7H,2,18H2,1H3.
What are the key properties of 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline?
4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline has a molecular weight of 344.61 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline is sourced from PubChem (CID 116736483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).