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

C14H22FNO3S — CID 129313575

IUPAC3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
SMILESCOCCS(=O)C1C=CC=C(C(OC)C(N)CF)C=C1
InChIInChI=1S/C14H22FNO3S/c1-18-8-9-20(17)12-5-3-4-11(6-7-12)14(19-2)13(16)10-15/h3-7,12-14H,8-10,16H2,1-2H3
InChIKeyWUHVDNATCQVWEB-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.11
Rot. Bonds8

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

3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine (PubChem CID 129313575) has the molecular formula C14H22FNO3S and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
PubChem CID129313575
Molecular FormulaC14H22FNO3S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
SMILESCOCCS(=O)C1C=CC=C(C(OC)C(N)CF)C=C1
InChIInChI=1S/C14H22FNO3S/c1-18-8-9-20(17)12-5-3-4-11(6-7-12)14(19-2)13(16)10-15/h3-7,12-14H,8-10,16H2,1-2H3
InChIKeyWUHVDNATCQVWEB-UHFFFAOYSA-N
XLogP1.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine with MolForge

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Related Compounds

(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(2-methoxyethylsulfinyl)hept-5-en-2-amine
CID 129313441
(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine
CID 129313857
2-[(2Z,4E)-4-(2-amino-3-fluoro-1-methoxypropyl)hepta-2,4-dienyl]sulfanylethanol
CID 129313086
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
(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
(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
3-Fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
CID 134316545

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine (CID 129313575) is 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine is COCCS(=O)C1C=CC=C(C(OC)C(N)CF)C=C1.
What is the InChIKey of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
The InChIKey is WUHVDNATCQVWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3S/c1-18-8-9-20(17)12-5-3-4-11(6-7-12)14(19-2)13(16)10-15/h3-7,12-14H,8-10,16H2,1-2H3.
What are the key properties of 3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
3-fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine has a molecular weight of 303.40 g/mol, XLogP of 1.11, 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-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine is sourced from PubChem (CID 129313575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).