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

C16H31F2NOS — CID 143418265

IUPACethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
SMILESCC.CC/C=C(\C=C/CSCCCF)[C@@H](OC)C(N)CF
InChIInChI=1S/C14H25F2NOS.C2H6/c1-3-6-12(14(18-2)13(17)11-16)7-4-9-19-10-5-8-15;1-2/h4,6-7,13-14H,3,5,8-11,17H2,1-2H3;1-2H3/b7-4-,12-6+;/t13?,14-;/m1./s1
InChIKeyMIZMOXTUCDPUGB-UYIBZJPKSA-N
MW323.49 g/mol
LogP4.31
Rot. Bonds11

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

ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine (PubChem CID 143418265) has the molecular formula C16H31F2NOS and a molecular weight of 323.49 g/mol. Its IUPAC name is ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine.

Molecular Properties

Compound Nameethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
PubChem CID143418265
Molecular FormulaC16H31F2NOS
Molecular Weight323.49 g/mol
Exact Mass323.21
IUPAC Nameethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
SMILESCC.CC/C=C(\C=C/CSCCCF)[C@@H](OC)C(N)CF
InChIInChI=1S/C14H25F2NOS.C2H6/c1-3-6-12(14(18-2)13(17)11-16)7-4-9-19-10-5-8-15;1-2/h4,6-7,13-14H,3,5,8-11,17H2,1-2H3;1-2H3/b7-4-,12-6+;/t13?,14-;/m1./s1
InChIKeyMIZMOXTUCDPUGB-UYIBZJPKSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 54.31
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'}

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

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Launch Full Analysis

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
(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
(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine
CID 129313857
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 ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
The IUPAC name of ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine (CID 143418265) is ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine.
What is the SMILES notation for ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
The canonical SMILES for ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine is CC.CC/C=C(\C=C/CSCCCF)[C@@H](OC)C(N)CF.
What is the InChIKey of ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
The InChIKey is MIZMOXTUCDPUGB-UYIBZJPKSA-N. The full InChI is InChI=1S/C14H25F2NOS.C2H6/c1-3-6-12(14(18-2)13(17)11-16)7-4-9-19-10-5-8-15;1-2/h4,6-7,13-14H,3,5,8-11,17H2,1-2H3;1-2H3/b7-4-,12-6+;/t13?,14-;/m1./s1.
What are the key properties of ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine?
ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine has a molecular weight of 323.49 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine is sourced from PubChem (CID 143418265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).