2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline

C15H17BrFNS — CID 107597844

IUPAC2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline
SMILESCC(C)(C)c1ccc(CNc2c(F)cccc2Br)s1
InChIInChI=1S/C15H17BrFNS/c1-15(2,3)13-8-7-10(19-13)9-18-14-11(16)5-4-6-12(14)17/h4-8,18H,9H2,1-3H3
InChIKeyZAHFQJYBNOKPKO-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.56
Rot. Bonds3

About 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline

2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline (PubChem CID 107597844) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline
PubChem CID107597844
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC Name2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline
SMILESCC(C)(C)c1ccc(CNc2c(F)cccc2Br)s1
InChIInChI=1S/C15H17BrFNS/c1-15(2,3)13-8-7-10(19-13)9-18-14-11(16)5-4-6-12(14)17/h4-8,18H,9H2,1-3H3
InChIKeyZAHFQJYBNOKPKO-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82816276
N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643619
N-[(5-tert-butylthiophen-2-yl)methyl]aniline
CID 58624276
2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
CID 107598130
2-bromo-N-[(2,6-dichlorophenyl)methyl]-6-fluoroaniline
CID 107598297
N-[(5-tert-butylthiophen-2-yl)methyl]-2,5-difluoro-4-methylaniline
CID 103584786
2-bromo-6-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 107598583
2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline
CID 113356631
2-bromo-6-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746575
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-6-fluoroaniline
CID 107598279
N-[(2-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879071
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline (CID 107597844) is 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline is CC(C)(C)c1ccc(CNc2c(F)cccc2Br)s1.
What is the InChIKey of 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline?
The InChIKey is ZAHFQJYBNOKPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-15(2,3)13-8-7-10(19-13)9-18-14-11(16)5-4-6-12(14)17/h4-8,18H,9H2,1-3H3.
What are the key properties of 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline?
2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline has a molecular weight of 342.28 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline is sourced from PubChem (CID 107597844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).