(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

C15H19BrFNOS — CID 79912132

IUPAC(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESNC(c1cc(F)cc(Br)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H19BrFNOS/c16-12-5-11(6-13(17)7-12)14(18)10-1-3-19-15(8-10)2-4-20-9-15/h5-7,10,14H,1-4,8-9,18H2
InChIKeyZGTRLNJNJRAIEV-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.89
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 79912132) has the molecular formula C15H19BrFNOS and a molecular weight of 360.29 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID79912132
Molecular FormulaC15H19BrFNOS
Molecular Weight360.29 g/mol
Exact Mass359.04
IUPAC Name(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESNC(c1cc(F)cc(Br)c1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H19BrFNOS/c16-12-5-11(6-13(17)7-12)14(18)10-1-3-19-15(8-10)2-4-20-9-15/h5-7,10,14H,1-4,8-9,18H2
InChIKeyZGTRLNJNJRAIEV-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017770
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
(4-bromo-2,6-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 115823429
(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79913997
(3-bromo-5-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79921119
(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914241
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(4-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017824
2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79909997
2,2-difluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 103516939
2-(2-fluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79914735

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 79912132) is (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is NC(c1cc(F)cc(Br)c1)C1CCOC2(CCSC2)C1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is ZGTRLNJNJRAIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNOS/c16-12-5-11(6-13(17)7-12)14(18)10-1-3-19-15(8-10)2-4-20-9-15/h5-7,10,14H,1-4,8-9,18H2.
What are the key properties of (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 360.29 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 79912132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).