4-bromo-3-fluoro-N-prop-2-ynylaniline

C9H7BrFN — CID 65433721

IUPAC4-bromo-3-fluoro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)c(F)c1
InChIInChI=1S/C9H7BrFN/c1-2-5-12-7-3-4-8(10)9(11)6-7/h1,3-4,6,12H,5H2
InChIKeyIJZTYSFUUMWHFF-UHFFFAOYSA-N
MW228.06 g/mol
LogP2.63
Rot. Bonds2

About 4-bromo-3-fluoro-N-prop-2-ynylaniline

4-bromo-3-fluoro-N-prop-2-ynylaniline (PubChem CID 65433721) has the molecular formula C9H7BrFN and a molecular weight of 228.06 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-prop-2-ynylaniline
PubChem CID65433721
Molecular FormulaC9H7BrFN
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name4-bromo-3-fluoro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)c(F)c1
InChIInChI=1S/C9H7BrFN/c1-2-5-12-7-3-4-8(10)9(11)6-7/h1,3-4,6,12H,5H2
InChIKeyIJZTYSFUUMWHFF-UHFFFAOYSA-N
XLogP2.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2,2-dimethylpropyl)-3-fluoroaniline
CID 65436695
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
CID 106263519
4-(4-bromo-3-fluoroanilino)-2-methylbutan-2-ol
CID 79356094
4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607
4-bromo-N-(3-ethoxypropyl)-3-fluoroaniline
CID 65437705
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-3-fluoroaniline
CID 65437532
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
N-[4-[(4-bromo-3-fluoroanilino)methyl]phenyl]acetamide
CID 65435679
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81436932
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-prop-2-ynylaniline?
The IUPAC name of 4-bromo-3-fluoro-N-prop-2-ynylaniline (CID 65433721) is 4-bromo-3-fluoro-N-prop-2-ynylaniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-prop-2-ynylaniline?
The canonical SMILES for 4-bromo-3-fluoro-N-prop-2-ynylaniline is C#CCNc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-prop-2-ynylaniline?
The InChIKey is IJZTYSFUUMWHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN/c1-2-5-12-7-3-4-8(10)9(11)6-7/h1,3-4,6,12H,5H2.
What are the key properties of 4-bromo-3-fluoro-N-prop-2-ynylaniline?
4-bromo-3-fluoro-N-prop-2-ynylaniline has a molecular weight of 228.06 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-prop-2-ynylaniline is sourced from PubChem (CID 65433721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).