3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine

C11H6BrF3N2 — CID 86041503

IUPAC3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine
SMILESC#Cc1cc(CBr)cc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C11H6BrF3N2/c1-2-7-3-8(6-12)5-9(4-7)10(16-17-10)11(13,14)15/h1,3-5H,6H2
InChIKeyIMMNPEZFIPFUHW-UHFFFAOYSA-N
MW303.08 g/mol
LogP3.74
Rot. Bonds2

About 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine

3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine (PubChem CID 86041503) has the molecular formula C11H6BrF3N2 and a molecular weight of 303.08 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine
PubChem CID86041503
Molecular FormulaC11H6BrF3N2
Molecular Weight303.08 g/mol
Exact Mass301.97
IUPAC Name3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine
SMILESC#Cc1cc(CBr)cc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C11H6BrF3N2/c1-2-7-3-8(6-12)5-9(4-7)10(16-17-10)11(13,14)15/h1,3-5H,6H2
InChIKeyIMMNPEZFIPFUHW-UHFFFAOYSA-N
XLogP3.74
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.08
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(bromomethyl)phenyl)-3-(trifluoromethyl)-3H-diazirine
CID 10826496
3-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)-3H-diazirine
CID 177747117
3-[3-(Bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine
CID 10870073
3H-Diazirine, 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)-
CID 21069850
3-(m-tolyl)-3-(trifluoromethyl)-3H-diazirine
CID 21069869
3-[2-(Bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
CID 53897402
3-bromo-5-(3-(trifluoromethyl)-3H-diaziren-3-yl)benzyl bromide
CID 58918881
3-(3-Ethynyl-2-methylphenyl)-3-(trifluoromethyl)diazirine
CID 173737506
3-[4-(Bromomethyl)phenyl]-3-(2,2,2-trifluoroethyl)diazirine
CID 175156153
3-(3,5-Bis(bromomethyl)phenyl)-3-(trifluoromethyl)-3H-diazirine
CID 11025099
3-[4-(2-Bromoethynyl)phenyl]-3-(trifluoromethyl)diazirine
CID 11150417
3-[4-[(Z)-2-bromoethenyl]phenyl]-3-(trifluoromethyl)diazirine
CID 11254800

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine (CID 86041503) is 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine is C#Cc1cc(CBr)cc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is IMMNPEZFIPFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2/c1-2-7-3-8(6-12)5-9(4-7)10(16-17-10)11(13,14)15/h1,3-5H,6H2.
What are the key properties of 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine?
3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 303.08 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 86041503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).