N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C13H22F3NOS — CID 103904027

IUPACN-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(CC(F)(F)F)NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22F3NOS/c1-10(8-13(14,15)16)17-11-2-5-18-12(9-11)3-6-19-7-4-12/h10-11,17H,2-9H2,1H3
InChIKeyVXOXKRFYRPAPQZ-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.36
Rot. Bonds3

About N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 103904027) has the molecular formula C13H22F3NOS and a molecular weight of 297.39 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID103904027
Molecular FormulaC13H22F3NOS
Molecular Weight297.39 g/mol
Exact Mass297.14
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(CC(F)(F)F)NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22F3NOS/c1-10(8-13(14,15)16)17-11-2-5-18-12(9-11)3-6-19-7-4-12/h10-11,17H,2-9H2,1H3
InChIKeyVXOXKRFYRPAPQZ-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2,2-trifluoroethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897878
N-(2,2,2-trifluoroethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898037
N-(3,3,3-trifluoropropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903035
N-[2-(2,2,2-trifluoroethoxy)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903043
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903354
N-(3,3,3-trifluoropropyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79904037
3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylpropan-1-amine
CID 79908395
3,3,3-trifluoro-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
CID 79914073
3,3,3-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914175
N-ethyl-3,3,3-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
CID 79914733
N-ethyl-3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914823
3,3,3-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propylpropan-1-amine
CID 79915392

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 103904027) is N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is CC(CC(F)(F)F)NC1CCOC2(CCSCC2)C1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is VXOXKRFYRPAPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NOS/c1-10(8-13(14,15)16)17-11-2-5-18-12(9-11)3-6-19-7-4-12/h10-11,17H,2-9H2,1H3.
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(4,4,4-trifluorobutan-2-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 297.39 g/mol, XLogP of 3.36, 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)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 103904027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).