N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C16H22FNOS — CID 79895880

IUPACN-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(NC1CCOC2(CCSC2)C1)c1cccc(F)c1
InChIInChI=1S/C16H22FNOS/c1-12(13-3-2-4-14(17)9-13)18-15-5-7-19-16(10-15)6-8-20-11-16/h2-4,9,12,15,18H,5-8,10-11H2,1H3
InChIKeyPHIXXMVDRIJPLL-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.53
Rot. Bonds3

About N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 79895880) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID79895880
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(NC1CCOC2(CCSC2)C1)c1cccc(F)c1
InChIInChI=1S/C16H22FNOS/c1-12(13-3-2-4-14(17)9-13)18-15-5-7-19-16(10-15)6-8-20-11-16/h2-4,9,12,15,18H,5-8,10-11H2,1H3
InChIKeyPHIXXMVDRIJPLL-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 81365301
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
N-[(1S)-1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81400625
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 99108503
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79904180
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79899295
N-[1-(furan-2-yl)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894827
N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114416794
N-[1-(4-fluorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79895662

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 79895880) is N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is CC(NC1CCOC2(CCSC2)C1)c1cccc(F)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is PHIXXMVDRIJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-12(13-3-2-4-14(17)9-13)18-15-5-7-19-16(10-15)6-8-20-11-16/h2-4,9,12,15,18H,5-8,10-11H2,1H3.
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 295.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79895880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).