(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine

C15H9BrClF2NS — CID 82773003

IUPAC(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine
SMILESNC(c1cc(F)c(Cl)cc1F)c1csc2c(Br)cccc12
InChIInChI=1S/C15H9BrClF2NS/c16-10-3-1-2-7-9(6-21-15(7)10)14(20)8-4-13(19)11(17)5-12(8)18/h1-6,14H,20H2
InChIKeyFDUMBGRGBHBWPH-UHFFFAOYSA-N
MW388.66 g/mol
LogP5.64
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine

(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine (PubChem CID 82773003) has the molecular formula C15H9BrClF2NS and a molecular weight of 388.66 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine
PubChem CID82773003
Molecular FormulaC15H9BrClF2NS
Molecular Weight388.66 g/mol
Exact Mass386.93
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine
SMILESNC(c1cc(F)c(Cl)cc1F)c1csc2c(Br)cccc12
InChIInChI=1S/C15H9BrClF2NS/c16-10-3-1-2-7-9(6-21-15(7)10)14(20)8-4-13(19)11(17)5-12(8)18/h1-6,14H,20H2
InChIKeyFDUMBGRGBHBWPH-UHFFFAOYSA-N
XLogP5.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(7-bromo-1-benzothiophen-3-yl)-(2-chlorophenyl)methanamine
CID 81142277
(7-bromo-1-benzothiophen-3-yl)-(2-bromo-4-fluorophenyl)methanamine
CID 81142948
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2-methoxyphenyl)methanamine
CID 81133000
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine
CID 103220494
(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
CID 81142574
(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82797767
1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81131706
(4-chloro-2,5-difluorophenyl)-naphthalen-1-ylmethanamine
CID 82772989
(7-bromo-1-benzothiophen-3-yl)-(4-bromophenyl)methanamine
CID 81141985
7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
CID 81129145
7-bromo-3-[bromo-(2,4-dichlorophenyl)methyl]-1-benzothiophene
CID 81147356
(4-chloro-2,5-difluorophenyl)-(2,3-dichlorophenyl)methanamine
CID 115851173

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine (CID 82773003) is (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine is NC(c1cc(F)c(Cl)cc1F)c1csc2c(Br)cccc12.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine?
The InChIKey is FDUMBGRGBHBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClF2NS/c16-10-3-1-2-7-9(6-21-15(7)10)14(20)8-4-13(19)11(17)5-12(8)18/h1-6,14H,20H2.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine?
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine has a molecular weight of 388.66 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine is sourced from PubChem (CID 82773003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).