7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane

C12H13BrCl3FN2 — CID 156797358

IUPAC7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane
SMILESCC.CC.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12
InChIInChI=1S/C8HBrCl3FN2.2C2H6/c9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;2*1-2/h1H;2*1-2H3
InChIKeyHAWKPBDPZCIYTJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP6.54
Rot. Bonds

About 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane

7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane (PubChem CID 156797358) has the molecular formula C12H13BrCl3FN2 and a molecular weight of 390.51 g/mol. Its IUPAC name is 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane.

Molecular Properties

Compound Name7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane
PubChem CID156797358
Molecular FormulaC12H13BrCl3FN2
Molecular Weight390.51 g/mol
Exact Mass387.93
IUPAC Name7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane
SMILESCC.CC.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12
InChIInChI=1S/C8HBrCl3FN2.2C2H6/c9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;2*1-2/h1H;2*1-2H3
InChIKeyHAWKPBDPZCIYTJ-UHFFFAOYSA-N
XLogP6.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane
CID 163983248
2,4,6-trichloro-8-fluoro-7-iodoquinazoline
CID 130218460
7-bromo-2,4-dichloro-6-fluoro-8-iodoquinazoline
CID 170926123
7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane
CID 177213297
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
CID 155387599
2,4,6,8-tetrachloroquinazoline
CID 12703363
7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one
CID 166165372
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 172556403
6-bromo-2,4-dichloro-8-iodoquinazoline
CID 122519729
(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine
CID 171454107

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane?
The IUPAC name of 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane (CID 156797358) is 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane.
What is the SMILES notation for 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane?
The canonical SMILES for 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane is CC.CC.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.
What is the InChIKey of 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane?
The InChIKey is HAWKPBDPZCIYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HBrCl3FN2.2C2H6/c9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;2*1-2/h1H;2*1-2H3.
What are the key properties of 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane?
7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane has a molecular weight of 390.51 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane is sourced from PubChem (CID 156797358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).