4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline

C16H15BrFNO — CID 79705061

IUPAC4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C16H15BrFNO/c1-2-3-12-8-15(19)4-5-16(12)20-10-11-6-13(17)9-14(18)7-11/h2,4-9H,1,3,10,19H2
InChIKeyZFOORMZQEZSROK-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.48
Rot. Bonds5

About 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline

4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline (PubChem CID 79705061) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline
PubChem CID79705061
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C16H15BrFNO/c1-2-3-12-8-15(19)4-5-16(12)20-10-11-6-13(17)9-14(18)7-11/h2,4-9H,1,3,10,19H2
InChIKeyZFOORMZQEZSROK-UHFFFAOYSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methoxy]-3-chloroaniline
CID 79705494
3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline
CID 79704583
5-amino-2-[(3-bromo-5-fluorophenyl)methoxy]benzamide
CID 106956179
[5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]methanol
CID 79705698
[2-[(3-bromo-5-fluorophenyl)methoxy]-5-methylphenyl]methanol
CID 79706071
2-[(3-bromo-5-fluorophenyl)methoxy]-4-chloroaniline
CID 79703808
1-[2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 79709715
3-chloro-4-[(3,5-difluorophenyl)methoxy]aniline
CID 86037311
1-bromo-3-[(2,4-dichlorophenoxy)methyl]-5-fluorobenzene
CID 79701275
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
4-[(3,5-difluorophenyl)methoxy]-3-methoxyaniline
CID 105402158
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline (CID 79705061) is 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline is C=CCc1cc(N)ccc1OCc1cc(F)cc(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline?
The InChIKey is ZFOORMZQEZSROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c1-2-3-12-8-15(19)4-5-16(12)20-10-11-6-13(17)9-14(18)7-11/h2,4-9H,1,3,10,19H2.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline?
4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline has a molecular weight of 336.20 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline is sourced from PubChem (CID 79705061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).