1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene

C23H17BrF6N2 — CID 101183593

IUPAC1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C(=[N+]=[N-])c2ccc(Br)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C23H17BrF6N2/c1-21(2,3)12-10-16(22(25,26)27)19(17(11-12)23(28,29)30)20(32-31)15-8-9-18(24)14-7-5-4-6-13(14)15/h4-11H,1-3H3
InChIKeyYCZHOJUMMJFNLD-UHFFFAOYSA-N
MW515.30 g/mol
LogP8.00
Rot. Bonds2

About 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene

1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene (PubChem CID 101183593) has the molecular formula C23H17BrF6N2 and a molecular weight of 515.30 g/mol. Its IUPAC name is 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene
PubChem CID101183593
Molecular FormulaC23H17BrF6N2
Molecular Weight515.30 g/mol
Exact Mass514.05
IUPAC Name1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C(=[N+]=[N-])c2ccc(Br)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C23H17BrF6N2/c1-21(2,3)12-10-16(22(25,26)27)19(17(11-12)23(28,29)30)20(32-31)15-8-9-18(24)14-7-5-4-6-13(14)15/h4-11H,1-3H3
InChIKeyYCZHOJUMMJFNLD-UHFFFAOYSA-N
XLogP8.00
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.30
LogP ≤ 58.00
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'}

Analyze 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine
CID 5351779
(NZ)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine
CID 5355750
2-Bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene
CID 141375097
1-Bromo-2-[[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-phenyl-3-(trifluoromethyl)benzene
CID 86096908
1,3-Dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 90845998
1,3-Dibromo-5-tert-butyl-2-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]benzene
CID 101131946
1,3-dibromo-2-[(E)-diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 177548885
2-Bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene
CID 141375092
2-Bromo-1-ethyl-4-(4-methylphenyl)-7-(trifluoromethyl)naphthalene
CID 141375101
1-(9-Bromo-3-phenanthryl)ethanone oxime
CID 239418
(NE)-N-[1-(9-bromophenanthren-3-yl)propylidene]hydroxylamine
CID 9569469
1,3-Dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
CID 101131945

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene?
The IUPAC name of 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene (CID 101183593) is 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene?
The canonical SMILES for 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene is CC(C)(C)c1cc(C(F)(F)F)c(C(=[N+]=[N-])c2ccc(Br)c3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene?
The InChIKey is YCZHOJUMMJFNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF6N2/c1-21(2,3)12-10-16(22(25,26)27)19(17(11-12)23(28,29)30)20(32-31)15-8-9-18(24)14-7-5-4-6-13(14)15/h4-11H,1-3H3.
What are the key properties of 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene?
1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene has a molecular weight of 515.30 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene is sourced from PubChem (CID 101183593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).