2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline

C14H12BrFIN — CID 114258705

IUPAC2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline
SMILESCC(Nc1cc(I)ccc1Br)c1ccc(F)cc1
InChIInChI=1S/C14H12BrFIN/c1-9(10-2-4-11(16)5-3-10)18-14-8-12(17)6-7-13(14)15/h2-9,18H,1H3
InChIKeyUWICJLOSCHYAMM-UHFFFAOYSA-N
MW420.06 g/mol
LogP5.37
Rot. Bonds3

About 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline

2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline (PubChem CID 114258705) has the molecular formula C14H12BrFIN and a molecular weight of 420.06 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline
PubChem CID114258705
Molecular FormulaC14H12BrFIN
Molecular Weight420.06 g/mol
Exact Mass418.92
IUPAC Name2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline
SMILESCC(Nc1cc(I)ccc1Br)c1ccc(F)cc1
InChIInChI=1S/C14H12BrFIN/c1-9(10-2-4-11(16)5-3-10)18-14-8-12(17)6-7-13(14)15/h2-9,18H,1H3
InChIKeyUWICJLOSCHYAMM-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.06
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-iodo-N-propan-2-ylaniline
CID 126975603
N-[1-(4-fluorophenyl)ethyl]-4-iodoaniline
CID 43088233
2-bromo-5-chloro-N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 104722878
2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43780861
2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
CID 107633267
4-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methylaniline
CID 43080628
2,6-dibromo-N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 43126197
2-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoroaniline
CID 107633412
2-bromo-5-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 107633051
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
2-chloro-4-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43088282

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline?
The IUPAC name of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline (CID 114258705) is 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline.
What is the SMILES notation for 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline?
The canonical SMILES for 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline is CC(Nc1cc(I)ccc1Br)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline?
The InChIKey is UWICJLOSCHYAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFIN/c1-9(10-2-4-11(16)5-3-10)18-14-8-12(17)6-7-13(14)15/h2-9,18H,1H3.
What are the key properties of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline?
2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline has a molecular weight of 420.06 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-iodoaniline is sourced from PubChem (CID 114258705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).