4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline

C14H13BrFNO — CID 65204078

IUPAC4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline
SMILESNc1ccc(CCOc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C14H13BrFNO/c15-13-6-5-12(9-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2
InChIKeyOJHCGYMGZKDPEP-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.79
Rot. Bonds4

About 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline

4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline (PubChem CID 65204078) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline
PubChem CID65204078
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline
SMILESNc1ccc(CCOc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C14H13BrFNO/c15-13-6-5-12(9-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2
InChIKeyOJHCGYMGZKDPEP-UHFFFAOYSA-N
XLogP3.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-bromo-3-fluorophenoxy)ethoxy]aniline
CID 65203637
CID 123454188
CID 123454188
4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline
CID 55258225
2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
CID 63998859
3-(4-bromo-3-fluorophenoxy)propane-1-sulfonamide
CID 65202554
1-bromo-2-fluoro-4-pent-3-ynoxybenzene
CID 104743936
O-[2-(4-bromo-3-fluorophenyl)ethyl]hydroxylamine
CID 117339727
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline
CID 65203491
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
2-(4-bromo-3-fluorophenyl)ethanamine
CID 66915310
1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
CID 122542604

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline?
The IUPAC name of 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline (CID 65204078) is 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline.
What is the SMILES notation for 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline?
The canonical SMILES for 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline is Nc1ccc(CCOc2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline?
The InChIKey is OJHCGYMGZKDPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c15-13-6-5-12(9-14(13)16)18-8-7-10-1-3-11(17)4-2-10/h1-6,9H,7-8,17H2.
What are the key properties of 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline?
4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline has a molecular weight of 310.17 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline is sourced from PubChem (CID 65204078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).