3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine

C15H24FNOS — CID 134316462

IUPAC3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine
SMILESCOC(C1=CCC(C#CS(C)(C)C)C=C1)C(N)CF
InChIInChI=1S/C15H24FNOS/c1-18-15(14(17)11-16)13-7-5-12(6-8-13)9-10-19(2,3)4/h5,7-8,12,14-15H,6,11,17H2,1-4H3
InChIKeyIJPSPGAGWBIEQR-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.46
Rot. Bonds4

About 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine

3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine (PubChem CID 134316462) has the molecular formula C15H24FNOS and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine
PubChem CID134316462
Molecular FormulaC15H24FNOS
Molecular Weight285.43 g/mol
Exact Mass285.16
IUPAC Name3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine
SMILESCOC(C1=CCC(C#CS(C)(C)C)C=C1)C(N)CF
InChIInChI=1S/C15H24FNOS/c1-18-15(14(17)11-16)13-7-5-12(6-8-13)9-10-19(2,3)4/h5,7-8,12,14-15H,6,11,17H2,1-4H3
InChIKeyIJPSPGAGWBIEQR-UHFFFAOYSA-N
XLogP2.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine (CID 134316462) is 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine is COC(C1=CCC(C#CS(C)(C)C)C=C1)C(N)CF.
What is the InChIKey of 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine?
The InChIKey is IJPSPGAGWBIEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNOS/c1-18-15(14(17)11-16)13-7-5-12(6-8-13)9-10-19(2,3)4/h5,7-8,12,14-15H,6,11,17H2,1-4H3.
What are the key properties of 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine?
3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine has a molecular weight of 285.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclohexa-1,5-dien-1-yl]propan-2-amine is sourced from PubChem (CID 134316462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).