2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C12H9BrFNOS — CID 107355159

IUPAC2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1ccc2c(c1)OC(c1cc(Br)cs1)CN2
InChIInChI=1S/C12H9BrFNOS/c13-7-3-12(17-6-7)11-5-15-9-2-1-8(14)4-10(9)16-11/h1-4,6,11,15H,5H2
InChIKeyUGMMNAXARULCOG-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.20
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine

2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 107355159) has the molecular formula C12H9BrFNOS and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID107355159
Molecular FormulaC12H9BrFNOS
Molecular Weight314.18 g/mol
Exact Mass312.96
IUPAC Name2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1ccc2c(c1)OC(c1cc(Br)cs1)CN2
InChIInChI=1S/C12H9BrFNOS/c13-7-3-12(17-6-7)11-5-15-9-2-1-8(14)4-10(9)16-11/h1-4,6,11,15H,5H2
InChIKeyUGMMNAXARULCOG-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
CID 107355156
2-(5-bromo-2-fluorophenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 82970339
2-(4-bromothiophen-2-yl)-7-fluoro-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 114713937
2-(4-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 118678859
2-(4-bromothiophen-2-yl)-N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 114710676
7-chloro-2-(3-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81429876
6-chloro-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82720881
4-(4-bromothiophen-2-yl)-3-(3-fluorophenyl)piperidine
CID 79432309
(4R)-2-(4-bromo-5-chlorothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 102846033
(4R)-2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol
CID 104949114
7-chloro-2-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81430931
2-(6-fluoro-1H-benzimidazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 60784691

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 107355159) is 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Fc1ccc2c(c1)OC(c1cc(Br)cs1)CN2.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is UGMMNAXARULCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNOS/c13-7-3-12(17-6-7)11-5-15-9-2-1-8(14)4-10(9)16-11/h1-4,6,11,15H,5H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 314.18 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 107355159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).