2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

C16H21F2NOS — CID 79909997

IUPAC2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESNC(Cc1ccc(F)cc1F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H21F2NOS/c17-13-2-1-11(14(18)8-13)7-15(19)12-3-5-20-16(9-12)4-6-21-10-16/h1-2,8,12,15H,3-7,9-10,19H2
InChIKeyZZRVWXSMHNUYAN-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.14
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 79909997) has the molecular formula C16H21F2NOS and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
PubChem CID79909997
Molecular FormulaC16H21F2NOS
Molecular Weight313.41 g/mol
Exact Mass313.13
IUPAC Name2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESNC(Cc1ccc(F)cc1F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H21F2NOS/c17-13-2-1-11(14(18)8-13)7-15(19)12-3-5-20-16(9-12)4-6-21-10-16/h1-2,8,12,15H,3-7,9-10,19H2
InChIKeyZZRVWXSMHNUYAN-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79914735
2-(3-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79908149
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-pyridin-4-ylethanamine
CID 79914473
(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79913997
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-pyridin-3-ylethanamine
CID 79914836
2-(2,4-difluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105117558
(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79912132
(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79915157
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propan-2-yloxyethanamine
CID 105170685
2,2-difluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 103516939

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (CID 79909997) is 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is NC(Cc1ccc(F)cc1F)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is ZZRVWXSMHNUYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NOS/c17-13-2-1-11(14(18)8-13)7-15(19)12-3-5-20-16(9-12)4-6-21-10-16/h1-2,8,12,15H,3-7,9-10,19H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 313.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 79909997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).