(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine

C11H12BrF2NS — CID 106942888

IUPAC(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine
SMILESNC(c1c(F)ccc(Br)c1F)C1CCCS1
InChIInChI=1S/C11H12BrF2NS/c12-6-3-4-7(13)9(10(6)14)11(15)8-2-1-5-16-8/h3-4,8,11H,1-2,5,15H2
InChIKeyPJPXKJOTDHYRSA-UHFFFAOYSA-N
MW308.19 g/mol
LogP3.62
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine

(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine (PubChem CID 106942888) has the molecular formula C11H12BrF2NS and a molecular weight of 308.19 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine
PubChem CID106942888
Molecular FormulaC11H12BrF2NS
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine
SMILESNC(c1c(F)ccc(Br)c1F)C1CCCS1
InChIInChI=1S/C11H12BrF2NS/c12-6-3-4-7(13)9(10(6)14)11(15)8-2-1-5-16-8/h3-4,8,11H,1-2,5,15H2
InChIKeyPJPXKJOTDHYRSA-UHFFFAOYSA-N
XLogP3.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 53.62
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

(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine
CID 106645947
(3-bromo-2,6-difluorophenyl)-(thiolan-3-yl)methanamine
CID 106944590
thian-2-yl-(2,3,4-trifluorophenyl)methanamine
CID 80626778
(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine
CID 106944847
(3-bromo-2,6-difluorophenyl)-(4,4-dimethylcyclohexyl)methanamine
CID 106942605
(3-bromo-2,6-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 106944937
(3-bromo-2,6-difluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 106942637
(3-bromofuran-2-yl)-(thiolan-2-yl)methanamine
CID 80621764
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine
CID 106944608
(2,5-difluorophenyl)-(thian-2-yl)methanamine
CID 80626352

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine (CID 106942888) is (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine is NC(c1c(F)ccc(Br)c1F)C1CCCS1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine?
The InChIKey is PJPXKJOTDHYRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NS/c12-6-3-4-7(13)9(10(6)14)11(15)8-2-1-5-16-8/h3-4,8,11H,1-2,5,15H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine?
(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine has a molecular weight of 308.19 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine is sourced from PubChem (CID 106942888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).