4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine

C14H8Br2F3NOS — CID 138667473

IUPAC4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine
SMILESNC1c2c(ccc(Oc3cc(F)cc(Br)c3)c2Br)SC1(F)F
InChIInChI=1S/C14H8Br2F3NOS/c15-6-3-7(17)5-8(4-6)21-9-1-2-10-11(12(9)16)13(20)14(18,19)22-10/h1-5,13H,20H2
InChIKeyXJFFHKIXSMCEEB-UHFFFAOYSA-N
MW455.09 g/mol
LogP5.84
Rot. Bonds2

About 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine

4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine (PubChem CID 138667473) has the molecular formula C14H8Br2F3NOS and a molecular weight of 455.09 g/mol. Its IUPAC name is 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine.

Molecular Properties

Compound Name4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine
PubChem CID138667473
Molecular FormulaC14H8Br2F3NOS
Molecular Weight455.09 g/mol
Exact Mass452.86
IUPAC Name4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine
SMILESNC1c2c(ccc(Oc3cc(F)cc(Br)c3)c2Br)SC1(F)F
InChIInChI=1S/C14H8Br2F3NOS/c15-6-3-7(17)5-8(4-6)21-9-1-2-10-11(12(9)16)13(20)14(18,19)22-10/h1-5,13H,20H2
InChIKeyXJFFHKIXSMCEEB-UHFFFAOYSA-N
XLogP5.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.09
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
CID 145060299
4-(3-bromo-5-fluorophenoxy)-3-fluoroaniline
CID 81321851
5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
CID 138667776
5-bromo-2-(3-bromo-5-fluorophenoxy)-4-fluoroaniline
CID 81322372
4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one
CID 118165097
1-[2-(3-bromo-5-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 81331401
2-[2-(3-bromo-5-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 81326172
O-(3-bromo-5-fluorophenyl)hydroxylamine;hydrochloride
CID 162421956
[2-(3-bromo-5-fluorophenoxy)phenyl]methanol
CID 81331819
4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol
CID 138667675
6-(3-bromo-5-fluorophenoxy)quinolin-5-amine
CID 81322745

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine?
The IUPAC name of 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine (CID 138667473) is 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine.
What is the SMILES notation for 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine?
The canonical SMILES for 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine is NC1c2c(ccc(Oc3cc(F)cc(Br)c3)c2Br)SC1(F)F.
What is the InChIKey of 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine?
The InChIKey is XJFFHKIXSMCEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2F3NOS/c15-6-3-7(17)5-8(4-6)21-9-1-2-10-11(12(9)16)13(20)14(18,19)22-10/h1-5,13H,20H2.
What are the key properties of 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine?
4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine has a molecular weight of 455.09 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine is sourced from PubChem (CID 138667473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).