2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene

C19H15BrF6N2 — CID 101183377

IUPAC2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C(=[N+]=[N-])c2ccc(Br)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H15BrF6N2/c1-17(2,3)11-8-13(18(21,22)23)15(14(9-11)19(24,25)26)16(28-27)10-4-6-12(20)7-5-10/h4-9H,1-3H3
InChIKeyBEAFDAMAIWJMKR-UHFFFAOYSA-N
MW465.24 g/mol
LogP6.85
Rot. Bonds2

About 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene

2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene (PubChem CID 101183377) has the molecular formula C19H15BrF6N2 and a molecular weight of 465.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene
PubChem CID101183377
Molecular FormulaC19H15BrF6N2
Molecular Weight465.24 g/mol
Exact Mass464.03
IUPAC Name2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C(=[N+]=[N-])c2ccc(Br)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H15BrF6N2/c1-17(2,3)11-8-13(18(21,22)23)15(14(9-11)19(24,25)26)16(28-27)10-4-6-12(20)7-5-10/h4-9H,1-3H3
InChIKeyBEAFDAMAIWJMKR-UHFFFAOYSA-N
XLogP6.85
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.24
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,3-Dibromo-5-tert-butyl-2-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]benzene
CID 101131946
1,3,5-Tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 11752642
5-Bromo-2-[(4-bromo-2,6-dimethylphenyl)-diazomethyl]-1,3-dimethylbenzene
CID 85813397
1,3-Dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
CID 101131945
1-Bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene
CID 101183593
1-Bromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butyl-3-(trifluoromethyl)benzene
CID 101183679
CID 177573452
CID 177573452
(E)-[(4-bromophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydrazine
CID 57679546
(NE)-N-[(4-bromophenyl)-(3,5,5,8,8-pentamethylnaphthalen-2-yl)methylidene]hydroxylamine
CID 57679622
(E)-[(4-bromophenyl)-(3,5,5,8,8-pentamethylnaphthalen-2-yl)methylidene]hydrazine
CID 57679636
3-(4-Bromophenyl)-4,4-dimethyl-5-phenylpyrazole
CID 141471214
(Z)-[(4-bromophenyl)-(5-ethyl-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydrazine
CID 142982133

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene?
The IUPAC name of 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene (CID 101183377) is 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene is CC(C)(C)c1cc(C(F)(F)F)c(C(=[N+]=[N-])c2ccc(Br)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene?
The InChIKey is BEAFDAMAIWJMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF6N2/c1-17(2,3)11-8-13(18(21,22)23)15(14(9-11)19(24,25)26)16(28-27)10-4-6-12(20)7-5-10/h4-9H,1-3H3.
What are the key properties of 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene?
2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene has a molecular weight of 465.24 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 101183377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).