(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine

C11H13BrFNS — CID 106645947

IUPAC(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine
SMILESNC(c1cccc(Br)c1F)C1CCCS1
InChIInChI=1S/C11H13BrFNS/c12-8-4-1-3-7(10(8)13)11(14)9-5-2-6-15-9/h1,3-4,9,11H,2,5-6,14H2
InChIKeyLSTUUAGKVWWBBI-UHFFFAOYSA-N
MW290.20 g/mol
LogP3.48
Rot. Bonds2

About (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine

(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine (PubChem CID 106645947) has the molecular formula C11H13BrFNS and a molecular weight of 290.20 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine
PubChem CID106645947
Molecular FormulaC11H13BrFNS
Molecular Weight290.20 g/mol
Exact Mass288.99
IUPAC Name(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine
SMILESNC(c1cccc(Br)c1F)C1CCCS1
InChIInChI=1S/C11H13BrFNS/c12-8-4-1-3-7(10(8)13)11(14)9-5-2-6-15-9/h1,3-4,9,11H,2,5-6,14H2
InChIKeyLSTUUAGKVWWBBI-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-2-fluorophenyl)-cyclobutylmethanamine
CID 103693583
(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine
CID 106942888
thian-2-yl-(2,3,4-trifluorophenyl)methanamine
CID 80626778
(2,3-dichlorophenyl)-(thiolan-2-yl)methanamine
CID 80623174
thiolan-2-yl-[2-(trifluoromethyl)phenyl]methanamine
CID 80621510
2-[(2,3-difluorophenyl)-fluoromethyl]thiolane
CID 174584400
(3-bromo-2-fluorophenyl)-(3-methylcyclopentyl)methanamine
CID 106645707
quinolin-5-yl(thiolan-2-yl)methanamine
CID 81224263
(3-bromofuran-2-yl)-(thiolan-2-yl)methanamine
CID 80621764
2-(2-bromophenyl)-1-(thiolan-2-yl)ethanamine
CID 80623175
(2,5-difluorophenyl)-(thian-2-yl)methanamine
CID 80626352
(3-bromo-2-fluorophenyl)-(2-phenylcyclopropyl)methanamine
CID 106648123

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine?
The IUPAC name of (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine (CID 106645947) is (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine is NC(c1cccc(Br)c1F)C1CCCS1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine?
The InChIKey is LSTUUAGKVWWBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNS/c12-8-4-1-3-7(10(8)13)11(14)9-5-2-6-15-9/h1,3-4,9,11H,2,5-6,14H2.
What are the key properties of (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine?
(3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine has a molecular weight of 290.20 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(thiolan-2-yl)methanamine is sourced from PubChem (CID 106645947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).