2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

C16H13BrFNO — CID 107632860

IUPAC2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1cc(F)ccc1Br
InChIInChI=1S/C16H13BrFNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-15-10-13(18)7-8-14(15)17/h1,3-8,10,19H,9,11H2
InChIKeyHFTFXGTVQNMFFZ-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.21
Rot. Bonds5

About 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 107632860) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID107632860
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1cc(F)ccc1Br
InChIInChI=1S/C16H13BrFNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-15-10-13(18)7-8-14(15)17/h1,3-8,10,19H,9,11H2
InChIKeyHFTFXGTVQNMFFZ-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184
2-bromo-N-[(2-chlorophenyl)methyl]-5-fluoroaniline
CID 107633361
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28992975
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
CID 82745223
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (CID 107632860) is 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1ccccc1CNc1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is HFTFXGTVQNMFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-15-10-13(18)7-8-14(15)17/h1,3-8,10,19H,9,11H2.
What are the key properties of 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 334.19 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 107632860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).