3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine

C14H24FNO2S — CID 143418361

IUPAC3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine
SMILESCOCCSC1C=CC(C(OC)C(N)CF)=CCC1
InChIInChI=1S/C14H24FNO2S/c1-17-8-9-19-12-5-3-4-11(6-7-12)14(18-2)13(16)10-15/h4,6-7,12-14H,3,5,8-10,16H2,1-2H3
InChIKeyIURYSHUNFIRLSF-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.32
Rot. Bonds8

About 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine

3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine (PubChem CID 143418361) has the molecular formula C14H24FNO2S and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine
PubChem CID143418361
Molecular FormulaC14H24FNO2S
Molecular Weight289.42 g/mol
Exact Mass289.15
IUPAC Name3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine
SMILESCOCCSC1C=CC(C(OC)C(N)CF)=CCC1
InChIInChI=1S/C14H24FNO2S/c1-17-8-9-19-12-5-3-4-11(6-7-12)14(18-2)13(16)10-15/h4,6-7,12-14H,3,5,8-10,16H2,1-2H3
InChIKeyIURYSHUNFIRLSF-UHFFFAOYSA-N
XLogP2.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol
CID 129313086
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine
CID 129313091
3-Fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine
CID 129313102
4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide
CID 129313231
2-[(Z,4E)-6-amino-4-ethylidene-7-fluoro-5-methoxyhept-2-enyl]sulfonylethanol
CID 129313236
(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
CID 129313244
(Z,4E)-1-fluoro-3-methoxy-8-methylsulfonyl-4-propylideneoct-5-en-2-amine
CID 129313438
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(2-methoxyethylsulfinyl)hept-5-en-2-amine
CID 129313441
(1R)-3-fluoro-1-[5-(fluoromethylsulfanyl)cyclohepta-1,6-dien-1-yl]-1-methoxypropan-2-amine
CID 129313444
(4E)-4-[(Z)-3-cyclopentylsulfanylprop-1-enyl]-1-fluoro-3-methoxyhepta-4,6-dien-2-amine
CID 129313547
3-Fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
CID 129313575
(E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine
CID 129313589

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine (CID 143418361) is 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine is COCCSC1C=CC(C(OC)C(N)CF)=CCC1.
What is the InChIKey of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine?
The InChIKey is IURYSHUNFIRLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO2S/c1-17-8-9-19-12-5-3-4-11(6-7-12)14(18-2)13(16)10-15/h4,6-7,12-14H,3,5,8-10,16H2,1-2H3.
What are the key properties of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine?
3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine has a molecular weight of 289.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine is sourced from PubChem (CID 143418361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).