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

C10H8BrF3N2 — CID 10870073

IUPAC3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine
SMILESCc1cc(CBr)cc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C10H8BrF3N2/c1-6-2-7(5-11)4-8(3-6)9(15-16-9)10(12,13)14/h2-4H,5H2,1H3
InChIKeyGZCOFECMGPCKCB-UHFFFAOYSA-N
MW293.09 g/mol
LogP4.07
Rot. Bonds2

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

3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine (PubChem CID 10870073) has the molecular formula C10H8BrF3N2 and a molecular weight of 293.09 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine
PubChem CID10870073
Molecular FormulaC10H8BrF3N2
Molecular Weight293.09 g/mol
Exact Mass291.98
IUPAC Name3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine
SMILESCc1cc(CBr)cc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C10H8BrF3N2/c1-6-2-7(5-11)4-8(3-6)9(15-16-9)10(12,13)14/h2-4H,5H2,1H3
InChIKeyGZCOFECMGPCKCB-UHFFFAOYSA-N
XLogP4.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(bromomethyl)phenyl)-3-(trifluoromethyl)-3H-diazirine
CID 10826496
3-Trifluoromethyl-3-phenyldiazirine
CID 11116743
3-(4-Tolyl)-3-(trifluoromethyl)diazirine
CID 137345
3-(3-bromophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 15684164
3-(4-bromophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 17756145
3-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)-3H-diazirine
CID 177747117
Bromo Diazirine Alkyne
CID 86041503
3-(2-bromophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 133055914
1-[(1S)-1-azido-3,3,3-tribromopropyl]-3-(difluoromethyl)benzene
CID 176434583
3H-Diazirine, 3-bromo-3-[4-(trifluoromethyl)phenyl]-
CID 11680543
3H-Diazirine, 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)-
CID 21069850
Benzenemethanamine, 3-[3-(trifluoromethyl)-3H-diazirin-3-yl]-
CID 21069851

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine (CID 10870073) is 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine is Cc1cc(CBr)cc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is GZCOFECMGPCKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2/c1-6-2-7(5-11)4-8(3-6)9(15-16-9)10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of 3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine?
3-[3-(bromomethyl)-5-methylphenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 293.09 g/mol, XLogP of 4.07, 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-methylphenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 10870073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).