5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline

C14H15BrF2N2S — CID 102853340

IUPAC5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline
SMILESCC(C)(C)c1csc(CNc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C14H15BrF2N2S/c1-14(2,3)12-7-20-13(19-12)6-18-11-4-8(15)9(16)5-10(11)17/h4-5,7,18H,6H2,1-3H3
InChIKeyIXBAMCBWSBYWPE-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.09
Rot. Bonds3

About 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline

5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline (PubChem CID 102853340) has the molecular formula C14H15BrF2N2S and a molecular weight of 361.26 g/mol. Its IUPAC name is 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline
PubChem CID102853340
Molecular FormulaC14H15BrF2N2S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline
SMILESCC(C)(C)c1csc(CNc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C14H15BrF2N2S/c1-14(2,3)12-7-20-13(19-12)6-18-11-4-8(15)9(16)5-10(11)17/h4-5,7,18H,6H2,1-3H3
InChIKeyIXBAMCBWSBYWPE-UHFFFAOYSA-N
XLogP5.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline (CID 102853340) is 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline is CC(C)(C)c1csc(CNc2cc(Br)c(F)cc2F)n1.
What is the InChIKey of 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline?
The InChIKey is IXBAMCBWSBYWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2S/c1-14(2,3)12-7-20-13(19-12)6-18-11-4-8(15)9(16)5-10(11)17/h4-5,7,18H,6H2,1-3H3.
What are the key properties of 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline has a molecular weight of 361.26 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102853340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).