(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine

C14H25F2NOS — CID 129313244

IUPAC(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
SMILESCC/C=C(\C=C/CSCCCF)[C@@H](OC)C(N)CF
InChIInChI=1S/C14H25F2NOS/c1-3-6-12(14(18-2)13(17)11-16)7-4-9-19-10-5-8-15/h4,6-7,13-14H,3,5,8-11,17H2,1-2H3/b7-4-,12-6+/t13?,14-/m1/s1
InChIKeyIFRYQTFHIUJIHQ-SGJXBIITSA-N
MW293.42 g/mol
LogP3.28
Rot. Bonds11

About (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine

(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine (PubChem CID 129313244) has the molecular formula C14H25F2NOS and a molecular weight of 293.42 g/mol. Its IUPAC name is (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine.

Molecular Properties

Compound Name(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
PubChem CID129313244
Molecular FormulaC14H25F2NOS
Molecular Weight293.42 g/mol
Exact Mass293.16
IUPAC Name(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
SMILESCC/C=C(\C=C/CSCCCF)[C@@H](OC)C(N)CF
InChIInChI=1S/C14H25F2NOS/c1-3-6-12(14(18-2)13(17)11-16)7-4-9-19-10-5-8-15/h4,6-7,13-14H,3,5,8-11,17H2,1-2H3/b7-4-,12-6+/t13?,14-/m1/s1
InChIKeyIFRYQTFHIUJIHQ-SGJXBIITSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
The IUPAC name of (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine (CID 129313244) is (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine.
What is the SMILES notation for (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
The canonical SMILES for (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine is CC/C=C(\C=C/CSCCCF)[C@@H](OC)C(N)CF.
What is the InChIKey of (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
The InChIKey is IFRYQTFHIUJIHQ-SGJXBIITSA-N. The full InChI is InChI=1S/C14H25F2NOS/c1-3-6-12(14(18-2)13(17)11-16)7-4-9-19-10-5-8-15/h4,6-7,13-14H,3,5,8-11,17H2,1-2H3/b7-4-,12-6+/t13?,14-/m1/s1.
What are the key properties of (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine has a molecular weight of 293.42 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine is sourced from PubChem (CID 129313244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).