2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline

C11H12BrF2NS — CID 107131387

IUPAC2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline
SMILESFc1cc(F)c(NCC2CCSC2)c(Br)c1
InChIInChI=1S/C11H12BrF2NS/c12-9-3-8(13)4-10(14)11(9)15-5-7-1-2-16-6-7/h3-4,7,15H,1-2,5-6H2
InChIKeyIHRDJBWQLBBDAM-UHFFFAOYSA-N
MW308.19 g/mol
LogP3.89
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline

2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131387) has the molecular formula C11H12BrF2NS and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131387
Molecular FormulaC11H12BrF2NS
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline
SMILESFc1cc(F)c(NCC2CCSC2)c(Br)c1
InChIInChI=1S/C11H12BrF2NS/c12-9-3-8(13)4-10(14)11(9)15-5-7-1-2-16-6-7/h3-4,7,15H,1-2,5-6H2
InChIKeyIHRDJBWQLBBDAM-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4,6-difluoro-N-(oxan-4-ylmethyl)aniline
CID 62384569
2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline
CID 63738932
5-fluoro-N-(thiolan-3-ylmethyl)pyridin-3-amine
CID 130485396
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
2-bromo-N-ethyl-4,6-difluoroaniline
CID 43347584
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
2-bromo-4,6-difluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172288
6-fluoro-N-(thiolan-3-ylmethyl)pyrimidin-4-amine
CID 107297717
N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
2-bromo-4,6-difluoro-N-propylaniline
CID 43168257
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline (CID 107131387) is 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline is Fc1cc(F)c(NCC2CCSC2)c(Br)c1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is IHRDJBWQLBBDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NS/c12-9-3-8(13)4-10(14)11(9)15-5-7-1-2-16-6-7/h3-4,7,15H,1-2,5-6H2.
What are the key properties of 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline?
2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 308.19 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).