7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane

C12H10BrClF4N2S — CID 177213297

IUPAC7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane
SMILESCC.CSc1nc(Cl)nc2c(F)c(Br)c(C(F)(F)F)cc12
InChIInChI=1S/C10H4BrClF4N2S.C2H6/c1-19-8-3-2-4(10(14,15)16)5(11)6(13)7(3)17-9(12)18-8;1-2/h2H,1H3;1-2H3
InChIKeyIPZZJDWECNVSAV-UHFFFAOYSA-N
MW405.64 g/mol
LogP5.95
Rot. Bonds1

About 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane

7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane (PubChem CID 177213297) has the molecular formula C12H10BrClF4N2S and a molecular weight of 405.64 g/mol. Its IUPAC name is 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane.

Molecular Properties

Compound Name7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane
PubChem CID177213297
Molecular FormulaC12H10BrClF4N2S
Molecular Weight405.64 g/mol
Exact Mass403.94
IUPAC Name7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane
SMILESCC.CSc1nc(Cl)nc2c(F)c(Br)c(C(F)(F)F)cc12
InChIInChI=1S/C10H4BrClF4N2S.C2H6/c1-19-8-3-2-4(10(14,15)16)5(11)6(13)7(3)17-9(12)18-8;1-2/h2H,1H3;1-2H3
InChIKeyIPZZJDWECNVSAV-UHFFFAOYSA-N
XLogP5.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.64
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane
CID 156797358
2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101654
tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171453942
tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate
CID 166489220
7-bromo-2-chloro-N-cyclopropyl-8-fluoro-N,6-dimethylquinazolin-4-amine;ethane
CID 176976685
7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 164904644
7-bromo-2-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-6-iodoquinazoline
CID 175816238
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2-fluoro-1,4-oxazepane
CID 175510506
acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 166466233
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
2-bromo-5-chloro-1-fluoro-3-(trifluoromethyl)benzene
CID 131150225

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane?
The IUPAC name of 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane (CID 177213297) is 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane.
What is the SMILES notation for 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane?
The canonical SMILES for 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane is CC.CSc1nc(Cl)nc2c(F)c(Br)c(C(F)(F)F)cc12.
What is the InChIKey of 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane?
The InChIKey is IPZZJDWECNVSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF4N2S.C2H6/c1-19-8-3-2-4(10(14,15)16)5(11)6(13)7(3)17-9(12)18-8;1-2/h2H,1H3;1-2H3.
What are the key properties of 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane?
7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane has a molecular weight of 405.64 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane is sourced from PubChem (CID 177213297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).