N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline

C15H10BrF2NS — CID 107609618

IUPACN-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
SMILESFc1cc(NCc2csc3ccccc23)c(F)cc1Br
InChIInChI=1S/C15H10BrF2NS/c16-11-5-13(18)14(6-12(11)17)19-7-9-8-20-15-4-2-1-3-10(9)15/h1-6,8,19H,7H2
InChIKeySBOGNASXFZPNOA-UHFFFAOYSA-N
MW354.22 g/mol
LogP5.55
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline

N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline (PubChem CID 107609618) has the molecular formula C15H10BrF2NS and a molecular weight of 354.22 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
PubChem CID107609618
Molecular FormulaC15H10BrF2NS
Molecular Weight354.22 g/mol
Exact Mass352.97
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
SMILESFc1cc(NCc2csc3ccccc23)c(F)cc1Br
InChIInChI=1S/C15H10BrF2NS/c16-11-5-13(18)14(6-12(11)17)19-7-9-8-20-15-4-2-1-3-10(9)15/h1-6,8,19H,7H2
InChIKeySBOGNASXFZPNOA-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.22
LogP ≤ 55.55
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

N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
CID 62698098
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzamide
CID 62699985
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
CID 107609725
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea
CID 2826138
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline (CID 107609618) is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline is Fc1cc(NCc2csc3ccccc23)c(F)cc1Br.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline?
The InChIKey is SBOGNASXFZPNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NS/c16-11-5-13(18)14(6-12(11)17)19-7-9-8-20-15-4-2-1-3-10(9)15/h1-6,8,19H,7H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline?
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline has a molecular weight of 354.22 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline is sourced from PubChem (CID 107609618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).