N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C12H20F3NOS — CID 103904017

IUPACN-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(CC(F)(F)F)NC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20F3NOS/c1-9(6-12(13,14)15)16-10-2-4-17-11(7-10)3-5-18-8-11/h9-10,16H,2-8H2,1H3
InChIKeyOKWRAEAQPRYPKZ-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.97
Rot. Bonds3

About N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 103904017) has the molecular formula C12H20F3NOS and a molecular weight of 283.36 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID103904017
Molecular FormulaC12H20F3NOS
Molecular Weight283.36 g/mol
Exact Mass283.12
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(CC(F)(F)F)NC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20F3NOS/c1-9(6-12(13,14)15)16-10-2-4-17-11(7-10)3-5-18-8-11/h9-10,16H,2-8H2,1H3
InChIKeyOKWRAEAQPRYPKZ-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 103904017) is N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is CC(CC(F)(F)F)NC1CCOC2(CCSC2)C1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is OKWRAEAQPRYPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NOS/c1-9(6-12(13,14)15)16-10-2-4-17-11(7-10)3-5-18-8-11/h9-10,16H,2-8H2,1H3.
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 283.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 103904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).